Cyphenothrin_RR_CONF86_water

Title:	Cyphenothrin_RR_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413434
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_CONF86_water
O	-1.141775	1.839759	0.365776
O	-1.206068	2.394378	-1.793132
O	-1.269697	-3.347529	0.324663
N	-3.410685	1.489116	2.733163
C	1.619001	3.015064	0.583669
C	1.803875	1.625691	0.079200
C	0.856882	2.569722	-0.654397
C	0.940895	3.245318	1.913642
C	2.698627	4.035195	0.303227
C	3.064952	1.188500	-0.573657
C	-0.576403	2.279002	-0.767329
C	3.161089	0.467215	-1.693417
C	1.984207	-0.009428	-2.487445
C	4.495900	0.065462	-2.241804
C	-2.492609	1.408265	0.287551
C	-2.601777	0.011033	-0.273181
C	-2.989854	1.453856	1.663311
C	-1.844814	-1.007365	0.295093
C	-3.450912	-0.244865	-1.338922
C	-1.947918	-2.291049	-0.218865
C	-3.550516	-1.538174	-1.833594
C	-2.798684	-2.562888	-1.283234
C	0.011440	-3.154192	0.790131
C	0.976572	-2.537175	0.004482
C	0.323718	-3.649409	2.046282
C	2.270286	-2.419156	0.491139
C	1.624649	-3.531419	2.517968
C	2.599527	-2.913812	1.747231
H	1.300760	0.861557	0.668976
H	1.242762	2.965191	-1.586919
H	0.323689	2.412034	2.239005
H	1.706407	3.393125	2.677714
H	0.322362	4.144096	1.895603
H	3.482893	3.979961	1.060583
H	3.166031	3.896954	-0.671598
H	2.283938	5.044324	0.331497
H	3.983388	1.471936	-0.065978
H	1.026984	0.177115	-2.005268
H	1.965430	0.467130	-3.471268
H	2.061304	-1.083912	-2.670847
H	4.593443	-1.023026	-2.268916
H	4.616780	0.411336	-3.271487
H	5.320617	0.464355	-1.651725
H	-3.102595	2.102963	-0.297915
H	-1.191618	-0.803294	1.135963
H	-4.032121	0.556377	-1.776240
H	-4.210525	-1.748366	-2.664158
H	-2.870032	-3.570292	-1.672567
H	0.729016	-2.163609	-0.981123
H	-0.440080	-4.127378	2.646281
H	3.025877	-1.944431	-0.121509
H	1.871547	-3.920685	3.496917
H	3.611067	-2.822195	2.119322

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	1.340338
O1	C15	1.420232
O2	C11	1.209157
O3	C20	1.368048
O3	C23	1.376718
N4	C17	1.150185
C5	C9	1.511591
C5	C6	1.489639
C5	C8	1.510521
C5	C7	1.520514
C6	C10	1.485824
C6	H29	1.088513
C6	C7	1.525174
C7	C11	1.466826
C7	H30	1.083926
C8	H33	1.091197
C8	H31	1.086815
C8	H32	1.091633
C9	H36	1.091379
C9	H34	1.091656
C9	H35	1.089890
C10	C12	1.335424
C10	H37	1.087014
C12	C14	1.497950
C12	C13	1.497571
C13	H39	1.093329
C13	H38	1.087919
C13	H40	1.092747
C14	H43	1.089710
C14	H42	1.092926
C14	H41	1.093186
C15	C16	1.509502
C15	H44	1.094285
C15	C17	1.463573
C16	C19	1.386477
C16	C18	1.390346
C18	C20	1.386589
C18	H45	1.084146
C19	C21	1.388261
C19	H46	1.082146
C20	C22	1.389453
C21	H47	1.081494
C21	C22	1.384986
C22	H48	1.082374
C23	C24	1.389041
C23	C25	1.385883
C24	C26	1.387249
C24	H49	1.082706
C25	H50	1.082516
C25	C27	1.388824
C26	C28	1.389551
C26	H51	1.082414
C27	C28	1.387754
C27	H52	1.082048
C28	H53	1.081692

Solvation input


CPCM Dielectric	-0.03535068Eh
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	-1210.08924654	Eh
Nuclear Repulsion	2622.97415005	Eh
Electronic Energy	-3833.06339659	Eh
One Electron Energy	-6856.85132436	Eh
Two Electron Energy	3023.78792777	Eh
Potential Energy	-2414.79068672	Eh
Kinetic Energy	1204.70144018	Eh
Virial Ratio	2.00447232
Dispersion correction	-0.031189002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.83741	-27.06697	1.77044
y	9.20637	-9.40200	-0.19563
z	-6.85298	5.89451	-0.95847
μ [Debye]			5.14135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08924654	Eh
Final Single Point Energy	-1210.12043554
CPCM Dielectric	-0.03535068	Eh
Nuclear Repulsion	2622.97415005	Eh
Dispersion correction	-0.031189002	Eh

Report data

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