Cyphenothrin_RS_CONF4_water

Title:	Cyphenothrin_RS_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420118
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF4_water
O	-1.908804	3.141472	-1.100128
O	-2.131633	-1.982856	0.540762
O	-1.687670	-0.041771	1.558190
O	3.227768	-0.235486	0.798754
N	-1.482725	-5.134564	1.262967
C	-3.434565	1.285732	-0.504956
C	-4.480086	0.814280	0.442478
C	-3.441963	-0.174755	-0.069595
C	-2.329853	2.211365	-0.104012
C	-0.981619	2.139309	-0.670062
C	-4.500991	1.252061	1.885546
C	-5.865626	0.607214	-0.122509
C	-2.348317	-0.673219	0.769808
C	0.175544	2.651227	0.143950
C	-0.624469	1.102842	-1.700854
C	-0.996780	-2.568706	1.175523
C	0.264159	-2.273151	0.401316
C	-1.277290	-4.004238	1.211886
C	1.193573	-1.388728	0.928449
C	0.456512	-2.826250	-0.859747
C	2.329528	-1.071447	0.196134
C	1.599582	-2.507329	-1.574655
C	2.544740	-1.635029	-1.054376
C	3.933248	0.689502	0.069964
C	5.223940	0.963924	0.499847
C	3.380413	1.378745	-1.002091
C	5.963890	1.944278	-0.145401
C	4.136355	2.349857	-1.643333
C	5.427402	2.637818	-1.221558
H	-3.756230	1.415539	-1.533229
H	-3.799407	-0.886399	-0.803676
H	-2.420288	2.654860	0.885933
H	-5.079662	2.172859	1.975188
H	-4.993068	0.495738	2.498902
H	-3.522563	1.439391	2.318608
H	-6.436795	1.535849	-0.071513
H	-6.409132	-0.150120	0.444683
H	-5.836972	0.290173	-1.165346
H	-0.146061	3.373096	0.895298
H	0.920834	3.130925	-0.493019
H	0.667361	1.826402	0.661619
H	-1.486233	0.764351	-2.274619
H	-0.174174	0.230787	-1.223501
H	0.110602	1.503022	-2.402078
H	-0.899733	-2.232157	2.211688
H	1.044130	-0.950311	1.907303
H	-0.269316	-3.510658	-1.281618
H	1.765483	-2.947829	-2.548453
H	3.437513	-1.407325	-1.622223
H	5.640198	0.420953	1.338873
H	2.371482	1.175051	-1.336760
H	6.968192	2.159735	0.194894
H	3.704590	2.886686	-2.477836
H	6.008887	3.398280	-1.724993

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.426404
O1	C10	1.431419
O2	C13	1.347057
O2	C16	1.426195
O3	C13	1.206950
O4	C21	1.367047
O4	C24	1.372749
N5	C18	1.149978
C6	C9	1.495975
C6	H30	1.085202
C6	C7	1.487620
C6	C8	1.524013
C7	C12	1.510565
C7	C11	1.508156
C7	C8	1.522534
C8	C13	1.465990
C8	H31	1.083087
C9	H32	1.088512
C9	C10	1.464015
C10	C15	1.504776
C10	C14	1.504560
C11	H33	1.091222
C11	H35	1.086258
C11	H34	1.091041
C12	H36	1.091420
C12	H37	1.091174
C12	H38	1.090342
C14	H40	1.091465
C14	H41	1.090964
C14	H39	1.090435
C15	H43	1.091381
C15	H42	1.089229
C15	H44	1.091874
C16	C18	1.463134
C16	H45	1.093765
C16	C17	1.508879
C17	C19	1.387041
C17	C20	1.390395
C19	C21	1.388289
C19	H46	1.082912
C20	C22	1.385429
C20	H47	1.083151
C21	C23	1.388422
C22	C23	1.387415
C22	H48	1.081594
C23	H49	1.082286
C24	C25	1.387801
C24	C26	1.389239
C25	H50	1.082614
C25	C27	1.387431
C26	H51	1.082329
C26	C28	1.387695
C27	H52	1.082056
C27	C29	1.388139
C28	C29	1.388387
C28	H53	1.082128
C29	H54	1.081607

Solvation input


CPCM Dielectric	-0.04036807Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1285.31857583	Eh
Nuclear Repulsion	2778.30148823	Eh
Electronic Energy	-4063.62006406	Eh
One Electron Energy	-7270.20931649	Eh
Two Electron Energy	3206.58925243	Eh
Potential Energy	-2564.98556496	Eh
Kinetic Energy	1279.66698913	Eh
Virial Ratio	2.00441645
Dispersion correction	-0.032531440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.02385	12.18844	0.16458
y	17.85143	-17.09172	0.75971
z	-5.56700	4.71505	-0.85195
μ [Debye]			2.93142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31857583	Eh
Final Single Point Energy	-1285.35110727
CPCM Dielectric	-0.04036807	Eh
Nuclear Repulsion	2778.30148823	Eh
Dispersion correction	-0.032531440	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License