Cyphenothrin_RR_CONF85_water

Title:	Cyphenothrin_RR_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420253
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_CONF85_water
O	-1.137494	1.841326	0.344537
O	-1.224263	2.459061	-1.797379
O	-1.257297	-3.337525	0.317546
N	-3.409170	1.501576	2.717464
C	1.623480	3.032280	0.550647
C	1.803146	1.640138	0.051394
C	0.854537	2.580699	-0.681756
C	0.951226	3.265313	1.882912
C	2.699336	4.053176	0.260086
C	3.060518	1.195027	-0.603272
C	-0.582848	2.307247	-0.783646
C	3.152708	0.471720	-1.722152
C	1.974687	0.001884	-2.518613
C	4.485752	0.059980	-2.267682
C	-2.490797	1.416158	0.272146
C	-2.599602	0.017143	-0.283971
C	-2.986367	1.465188	1.648643
C	-1.840719	-0.997852	0.288452
C	-3.445205	-0.242507	-1.351456
C	-1.935510	-2.281805	-0.225874
C	-3.537772	-1.536795	-1.845591
C	-2.782191	-2.557330	-1.293214
C	0.011333	-3.149408	0.816217
C	0.985622	-2.479206	0.087224
C	0.304458	-3.711850	2.048887
C	2.268334	-2.377906	0.606267
C	1.594456	-3.609808	2.552663
C	2.578474	-2.941424	1.837872
H	1.303188	0.881378	0.650599
H	1.237089	2.972979	-1.617040
H	0.340568	4.169580	1.869471
H	0.327484	2.436374	2.207399
H	1.720327	3.403620	2.645334
H	3.487824	4.003741	1.013395
H	3.161421	3.911930	-0.716884
H	2.281904	5.061289	0.286162
H	3.980713	1.471060	-0.094601
H	1.016342	0.216199	-2.050469
H	1.975188	0.458492	-3.511980
H	2.033088	-1.077417	-2.679701
H	4.572406	-1.029133	-2.301550
H	4.614637	0.411338	-3.294549
H	5.311928	0.446594	-1.671494
H	-3.099729	2.109805	-0.315525
H	-1.191891	-0.789756	1.131755
H	-4.028663	0.556149	-1.790487
H	-4.194858	-1.750698	-2.677593
H	-2.847555	-3.565162	-1.682626
H	0.754744	-2.049986	-0.879637
H	-0.465859	-4.231094	2.604686
H	3.030078	-1.860398	0.037149
H	1.825704	-4.052703	3.512546
H	3.581788	-2.863213	2.234492

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	C11	1.340713
O1	C15	1.420365
O2	C11	1.209180
O3	C20	1.367415
O3	C23	1.376039
N4	C17	1.149985
C5	C9	1.511331
C5	C6	1.489830
C5	C8	1.510351
C5	C7	1.521189
C6	C10	1.485832
C6	H29	1.088449
C6	C7	1.523819
C7	C11	1.466708
C7	H30	1.083968
C8	H32	1.086962
C8	H31	1.091230
C8	H33	1.091757
C9	H36	1.091431
C9	H34	1.091619
C9	H35	1.089928
C10	C12	1.335502
C10	H37	1.087060
C12	C14	1.498045
C12	C13	1.497608
C13	H39	1.093284
C13	H38	1.087895
C13	H40	1.092818
C14	H43	1.089714
C14	H42	1.092941
C14	H41	1.093080
C15	C16	1.509420
C15	H44	1.094213
C15	C17	1.463809
C16	C19	1.386357
C16	C18	1.390606
C18	C20	1.386381
C18	H45	1.084178
C19	C21	1.388495
C19	H46	1.082138
C20	C22	1.389963
C21	H47	1.081547
C21	C22	1.384744
C22	H48	1.082423
C23	C24	1.389187
C23	C25	1.386268
C24	C26	1.387450
C24	H49	1.082753
C25	H50	1.082550
C25	C27	1.388632
C26	C28	1.389457
C26	H51	1.082573
C27	C28	1.387788
C27	H52	1.082131
C28	H53	1.081695

Solvation input


CPCM Dielectric	-0.03506280Eh
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	-1210.08948387	Eh
Nuclear Repulsion	2619.63733569	Eh
Electronic Energy	-3829.72681957	Eh
One Electron Energy	-6850.11174882	Eh
Two Electron Energy	3020.38492925	Eh
Potential Energy	-2414.78658693	Eh
Kinetic Energy	1204.69710305	Eh
Virial Ratio	2.00447613
Dispersion correction	-0.031047800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.80892	-27.03669	1.77223
y	9.12130	-9.36071	-0.23942
z	-6.94622	5.98981	-0.95641
μ [Debye]			5.15480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08948387	Eh
Final Single Point Energy	-1210.12053167
CPCM Dielectric	-0.0350628	Eh
Nuclear Repulsion	2619.63733569	Eh
Dispersion correction	-0.031047800	Eh

Report data

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