Imiprothrin_RR_CONF14_water

Title:	Imiprothrin_RR_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411721
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF14_water
O	0.324407	1.887062	0.972490
O	0.151520	-0.196214	1.769125
O	3.273306	-0.400149	2.101308
O	1.964784	1.997253	-1.547091
N	2.481597	1.051211	0.497949
N	3.351655	0.166671	-1.335414
C	-2.078349	0.254569	-0.624084
C	-2.614367	-0.357198	0.646009
C	-1.733709	0.860576	0.721675
C	-2.994463	1.057275	-1.513631
C	-1.016227	-0.496486	-1.388303
C	-4.036763	-0.252752	1.026471
C	-0.350719	0.757605	1.226772
C	-4.802351	-1.278069	1.411084
C	-6.241431	-1.076428	1.774554
C	-4.288376	-2.691186	1.502400
C	1.700539	1.943829	1.304362
C	3.151158	-0.057822	0.950860
C	2.538057	1.151774	-0.894634
C	3.708064	-0.737726	-0.268807
C	3.381980	-0.246412	-2.719222
C	2.353957	-1.237006	-3.033150
C	1.512703	-2.059216	-3.276143
H	-2.130040	-1.288429	0.923393
H	-2.212167	1.812876	0.930275
H	-3.564261	0.396869	-2.170308
H	-3.704709	1.664172	-0.953827
H	-2.414660	1.730924	-2.147136
H	-0.381342	-1.110912	-0.750487
H	-1.480553	-1.161665	-2.118888
H	-0.374936	0.194899	-1.938355
H	-4.482167	0.736894	0.986494
H	-6.894213	-1.680936	1.139260
H	-6.434624	-1.394604	2.802397
H	-6.548654	-0.035038	1.679233
H	-3.437381	-2.775952	2.180847
H	-5.059588	-3.368836	1.867665
H	-3.960019	-3.069669	0.532558
H	1.995464	2.973175	1.119251
H	1.878119	1.709506	2.353059
H	4.787227	-0.874557	-0.183643
H	3.243118	-1.721663	-0.384704
H	4.368166	-0.658231	-2.938091
H	3.266733	0.630875	-3.355431
H	0.764253	-2.788215	-3.493222

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	C17	1.416722
O1	C13	1.340197
O2	C13	1.206715
O3	C18	1.206498
O4	C19	1.212096
N5	C19	1.397350
N5	C17	1.434267
N5	C18	1.372368
N6	C19	1.351539
N6	C21	1.444466
N6	C20	1.443126
C7	C8	1.508214
C7	C9	1.515615
C7	C10	1.508276
C7	C11	1.508714
C8	C9	1.504745
C8	C12	1.476100
C8	H24	1.085682
C9	H25	1.085961
C9	C13	1.475936
C10	H28	1.091468
C10	H27	1.089107
C10	H26	1.091802
C11	H29	1.089682
C11	H30	1.091703
C11	H31	1.091707
C12	H32	1.085994
C12	C14	1.336161
C14	C16	1.506456
C14	C15	1.497905
C15	H34	1.093170
C15	H33	1.093230
C15	H35	1.089938
C16	H37	1.089677
C16	H36	1.091636
C16	H38	1.091632
C17	H40	1.089131
C17	H39	1.086646
C18	C20	1.503330
C20	H42	1.094413
C20	H41	1.091132
C21	C22	1.461731
C21	H43	1.090899
C21	H44	1.089806
C22	C23	1.201159
C23	H45	1.067118

Solvation input


CPCM Dielectric	-0.05320514Eh
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	-1071.53922815	Eh
Nuclear Repulsion	2001.33378115	Eh
Electronic Energy	-3072.87300931	Eh
One Electron Energy	-5435.61943110	Eh
Two Electron Energy	2362.74642179	Eh
Potential Energy	-2138.40500770	Eh
Kinetic Energy	1066.86577955	Eh
Virial Ratio	2.00438054
Dispersion correction	-0.023840358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.51832	30.84775	0.32943
y	-9.78249	9.35301	-0.42948
z	-3.57911	2.09067	-1.48844
μ [Debye]			4.02571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53922815	Eh
Final Single Point Energy	-1071.56306851
CPCM Dielectric	-0.05320514	Eh
Nuclear Repulsion	2001.33378115	Eh
Dispersion correction	-0.023840358	Eh

Report data

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