Tetramethrin_RS_CONF63_water

Title:	Tetramethrin_RS_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403641
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RS_CONF63_water
O	1.170799	-1.076848	-0.526420
O	2.720994	-2.133457	-1.720518
O	-1.431963	0.194400	-2.377698
O	-1.208285	-2.306029	1.404104
N	-1.091086	-1.330169	-0.681428
C	3.501350	-0.187229	1.266164
C	3.159286	0.942009	0.358169
C	3.423018	-0.440949	-0.233627
C	4.898884	-0.232824	1.837477
C	2.468536	-0.749866	2.211434
C	1.836385	1.618307	0.389108
C	2.425357	-1.292654	-0.896326
C	1.251371	2.225295	-0.645904
C	0.146942	-1.877718	-1.113081
C	-0.029790	2.985669	-0.483319
C	1.809443	2.199346	-2.034431
C	-2.772122	0.214956	-0.361213
C	-2.722058	-0.536792	0.740597
C	-3.723677	1.328816	-0.591046
C	-3.629761	-0.406438	1.905527
C	-4.399003	1.701055	0.730251
C	-4.825936	0.466186	1.522258
C	-1.716987	-0.247500	-1.293018
C	-1.612787	-1.507705	0.596790
H	3.986861	1.613527	0.142410
H	4.388531	-0.548999	-0.713475
H	5.635126	0.175098	1.144116
H	4.952591	0.348508	2.759980
H	5.192066	-1.257407	2.073089
H	2.550397	-0.242787	3.174495
H	1.441917	-0.634883	1.875059
H	2.646708	-1.812025	2.387491
H	1.346109	1.670004	1.357386
H	0.230281	-2.912067	-0.781767
H	0.193821	-1.846238	-2.200290
H	-0.445997	2.884580	0.519061
H	0.127302	4.050765	-0.675017
H	-0.783559	2.655342	-1.201467
H	1.119019	1.688797	-2.711256
H	1.929823	3.212314	-2.426236
H	2.773125	1.697774	-2.100175
H	-3.202248	2.189162	-1.017613
H	-4.465679	1.023672	-1.335389
H	-3.956461	-1.392507	2.242953
H	-3.080394	0.033660	2.743698
H	-3.705202	2.294275	1.332388
H	-5.263169	2.335296	0.531157
H	-5.524112	-0.124675	0.922960
H	-5.362076	0.765917	2.423488

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	C12	1.325639
O1	C14	1.426130
O2	C12	1.213937
O3	C23	1.205423
O4	C24	1.205280
N5	C14	1.420862
N5	C23	1.392109
N5	C24	1.391953
C6	C7	1.488839
C6	C9	1.510490
C6	C8	1.523116
C6	C10	1.508907
C7	H25	1.087368
C7	C11	1.486070
C7	C8	1.527203
C8	H26	1.083579
C8	C12	1.469659
C9	H29	1.091439
C9	H28	1.091716
C9	H27	1.090505
C10	H30	1.091475
C10	H31	1.086423
C10	H32	1.091294
C11	H33	1.086557
C11	C13	1.334888
C13	C16	1.496705
C13	C15	1.498658
C14	H35	1.088674
C14	H34	1.089308
C15	H36	1.090052
C15	H37	1.093552
C15	H38	1.092255
C16	H40	1.092752
C16	H41	1.088384
C16	H39	1.093361
C17	C18	1.334772
C17	C23	1.481700
C17	C19	1.482890
C18	C20	1.482558
C18	C24	1.481160
C19	H42	1.092723
C19	H43	1.094407
C19	C21	1.529854
C20	C22	1.529445
C20	H45	1.094541
C20	H44	1.092209
C21	C22	1.527890
C21	H46	1.093544
C21	H47	1.090267
C22	H49	1.090642
C22	H48	1.093492

Solvation input


CPCM Dielectric	-0.03747150Eh
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	-1094.86535864	Eh
Nuclear Repulsion	2220.71157872	Eh
Electronic Energy	-3315.57693736	Eh
One Electron Energy	-5903.30172021	Eh
Two Electron Energy	2587.72478285	Eh
Potential Energy	-2184.92235441	Eh
Kinetic Energy	1090.05699578	Eh
Virial Ratio	2.00441111
Dispersion correction	-0.028320891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.47352	-4.21447	-1.74095
y	17.47664	-15.67147	1.80517
z	10.02450	-8.57054	1.45396
μ [Debye]			7.36839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86535864	Eh
Final Single Point Energy	-1094.89367953
CPCM Dielectric	-0.0374715	Eh
Nuclear Repulsion	2220.71157872	Eh
Dispersion correction	-0.028320891	Eh

Report data

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