Cyphenothrin_RR_CONF162_water

Title:	Cyphenothrin_RR_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420337
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF162_water
O	-1.471797	2.014753	0.955740
O	-0.635772	2.155496	-1.113445
O	-1.001280	-2.954101	0.631391
N	-4.447073	1.700978	2.360700
C	1.955176	1.431718	0.596414
C	2.046887	2.823492	0.043662
C	0.802868	2.412890	0.789285
C	1.826247	0.275147	-0.363772
C	2.732553	1.084822	1.841669
C	2.929636	3.848099	0.651023
C	-0.464156	2.203448	0.079120
C	4.034723	4.355083	0.097400
C	4.566401	3.948857	-1.242100
C	4.845994	5.393548	0.811139
C	-2.709991	1.589255	0.412041
C	-2.654236	0.176645	-0.126677
C	-3.665089	1.661105	1.518545
C	-1.844841	-0.769814	0.487726
C	-3.415406	-0.158588	-1.235828
C	-1.796172	-2.055420	-0.027124
C	-3.372558	-1.456556	-1.724688
C	-2.565986	-2.412507	-1.128427
C	-0.272580	-3.868231	-0.090852
C	-0.189419	-5.154974	0.419951
C	0.401689	-3.517945	-1.254457
C	0.575011	-6.103649	-0.244537
C	1.152406	-4.480705	-1.914025
C	1.241893	-5.774450	-1.416469
H	1.930103	2.879956	-1.034294
H	0.693934	2.784239	1.802676
H	1.268871	-0.549292	0.086508
H	1.340301	0.540780	-1.300496
H	2.820323	-0.101516	-0.612023
H	2.292360	0.218753	2.338716
H	3.763505	0.831468	1.586391
H	2.760096	1.901912	2.561379
H	2.645964	4.204954	1.637101
H	3.976675	3.173289	-1.727256
H	4.615787	4.807227	-1.916926
H	5.589287	3.575680	-1.146573
H	4.417992	5.655644	1.778493
H	5.868702	5.045353	0.977038
H	4.924646	6.307710	0.217147
H	-3.063182	2.273407	-0.366790
H	-1.242824	-0.522662	1.353767
H	-4.034143	0.587962	-1.716985
H	-3.969081	-1.727440	-2.585241
H	-2.540043	-3.420775	-1.521080
H	-0.716514	-5.410086	1.330549
H	0.348668	-2.509501	-1.646281
H	0.639068	-7.107268	0.154799
H	1.675138	-4.211448	-2.822461
H	1.829983	-6.518441	-1.936706

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	C15	1.417668
O1	C11	1.348855
O2	C11	1.205804
O3	C23	1.374144
O3	C20	1.368621
N4	C17	1.149919
C5	C7	1.525684
C5	C6	1.500327
C5	C8	1.508720
C5	C9	1.508414
C6	C7	1.507359
C6	H29	1.085733
C6	C10	1.482549
C7	H30	1.084771
C7	C11	1.467498
C8	H31	1.092300
C8	H33	1.091646
C8	H32	1.088189
C9	H36	1.089209
C9	H35	1.091887
C9	H34	1.091284
C10	H37	1.086354
C10	C12	1.335945
C12	C13	1.497318
C12	C14	1.498664
C13	H39	1.092990
C13	H40	1.093015
C13	H38	1.088420
C14	H43	1.093026
C14	H41	1.089795
C14	H42	1.093021
C15	C17	1.463464
C15	C16	1.512876
C15	H44	1.095165
C16	C18	1.388667
C16	C19	1.386354
C18	H45	1.083298
C18	C20	1.385721
C19	H46	1.082444
C19	C21	1.387639
C20	C22	1.390321
C21	H47	1.081559
C21	C22	1.385615
C22	H48	1.082337
C23	C24	1.386919
C23	C25	1.389718
C24	C26	1.387761
C24	H49	1.082636
C25	H50	1.083188
C25	C27	1.387628
C26	H51	1.082046
C26	C28	1.387994
C27	H52	1.082129
C27	C28	1.389009
C28	H53	1.081674

Solvation input


CPCM Dielectric	-0.03647716Eh
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	-1210.09280223	Eh
Nuclear Repulsion	2490.04818581	Eh
Electronic Energy	-3700.14098804	Eh
One Electron Energy	-6591.39480447	Eh
Two Electron Energy	2891.25381643	Eh
Potential Energy	-2414.78876513	Eh
Kinetic Energy	1204.69596290	Eh
Virial Ratio	2.00447984
Dispersion correction	-0.027083197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.41913	-33.50778	1.91135
y	11.86012	-12.45183	-0.59171
z	-4.19824	2.90696	-1.29128
μ [Debye]			6.05289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09280223	Eh
Final Single Point Energy	-1210.11988542
CPCM Dielectric	-0.03647716	Eh
Nuclear Repulsion	2490.04818581	Eh
Dispersion correction	-0.027083197	Eh

Report data

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