Cyphenothrin_RR_CONF123_water

Title:	Cyphenothrin_RR_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458826
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF123_water
O	-1.040028	1.913694	-0.650940
O	0.685716	0.502008	-0.486259
O	-2.176173	-3.820579	0.104801
N	-3.902746	2.079810	-2.266474
C	1.384093	2.520691	1.864109
C	2.320135	2.722403	0.711472
C	0.828762	2.704905	0.457595
C	1.338426	1.166817	2.528060
C	1.126488	3.658716	2.820002
C	3.052119	3.987954	0.492546
C	0.206009	1.585655	-0.258757
C	4.373755	4.118920	0.343620
C	5.351227	2.984902	0.401390
C	4.987774	5.463084	0.091407
C	-1.805872	0.884626	-1.264466
C	-2.221531	-0.177913	-0.273693
C	-2.977208	1.567613	-1.814914
C	-2.000824	-1.511797	-0.578116
C	-2.794636	0.190596	0.938234
C	-2.341165	-2.485310	0.352721
C	-3.140978	-0.793941	1.849417
C	-2.908109	-2.132434	1.568036
C	-1.065090	-4.268579	-0.567789
C	-1.245174	-5.351322	-1.416635
C	0.196376	-3.718141	-0.374585
C	-0.150616	-5.889884	-2.077609
C	1.279399	-4.261434	-1.051258
C	1.114260	-5.345261	-1.903401
H	2.834902	1.819568	0.400136
H	0.358077	3.666028	0.281861
H	1.642123	0.354291	1.871520
H	2.014560	1.159926	3.384781
H	0.336082	0.945944	2.900669
H	1.913121	3.702373	3.575788
H	1.086522	4.627649	2.324410
H	0.177666	3.513161	3.339129
H	2.444842	4.886996	0.439606
H	6.163948	3.218509	1.094217
H	4.909611	2.041190	0.718114
H	5.817448	2.825693	-0.575493
H	5.561650	5.462116	-0.838943
H	4.239063	6.252138	0.024235
H	5.689912	5.729191	0.885766
H	-1.266782	0.435690	-2.105106
H	-1.559730	-1.781469	-1.530134
H	-2.969755	1.232660	1.174295
H	-3.586731	-0.519343	2.795850
H	-3.167512	-2.899438	2.286251
H	-2.233818	-5.770403	-1.554746
H	0.343554	-2.876737	0.291021
H	-0.293348	-6.734865	-2.738221
H	2.261671	-3.832293	-0.903378
H	1.964784	-5.761959	-2.425872

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	1.346858
O1	C15	1.421940
O2	C11	1.206717
O3	C23	1.373895
O3	C20	1.368075
N4	C17	1.150162
C5	C7	1.523355
C5	C8	1.508606
C5	C6	1.498477
C5	C9	1.508374
C6	C7	1.512929
C6	H29	1.084908
C6	C10	1.478292
C7	H30	1.084520
C7	C11	1.467550
C8	H32	1.091410
C8	H31	1.087876
C8	H33	1.091932
C9	H34	1.091746
C9	H35	1.089055
C9	H36	1.091303
C10	H37	1.086216
C10	C12	1.336433
C12	C14	1.499136
C12	C13	1.498261
C13	H40	1.094079
C13	H38	1.093205
C13	H39	1.089005
C14	H41	1.093108
C14	H42	1.089810
C14	H43	1.093077
C15	H44	1.094914
C15	C17	1.463384
C15	C16	1.511090
C16	C19	1.390329
C16	C18	1.385868
C18	H45	1.083340
C18	C20	1.389251
C19	C21	1.385468
C19	H46	1.082723
C20	C22	1.386700
C21	H47	1.081589
C21	C22	1.387432
C22	H48	1.082321
C23	C25	1.389822
C23	C24	1.387553
C24	C26	1.387441
C24	H49	1.082645
C25	H50	1.082891
C25	C27	1.387801
C26	H51	1.082023
C26	C28	1.388119
C27	C28	1.388560
C27	H52	1.082076
C28	H53	1.081667

Solvation input


CPCM Dielectric	-0.03572208Eh
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	-1210.09327427	Eh
Nuclear Repulsion	2465.51146869	Eh
Electronic Energy	-3675.60474296	Eh
One Electron Energy	-6542.45361174	Eh
Two Electron Energy	2866.84886878	Eh
Potential Energy	-2414.78680920	Eh
Kinetic Energy	1204.69353493	Eh
Virial Ratio	2.00448225
Dispersion correction	-0.025572351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.55680	-30.70660	1.85020
y	20.34908	-20.19860	0.15048
z	14.08760	-12.86984	1.21776
μ [Debye]			5.64303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09327427	Eh
Final Single Point Energy	-1210.11884663
CPCM Dielectric	-0.03572208	Eh
Nuclear Repulsion	2465.51146869	Eh
Dispersion correction	-0.025572351	Eh

Report data

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