Imiprothrin_RS_CONF3_water

Title:	Imiprothrin_RS_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418375
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_RS_CONF3_water
O	0.902302	1.831098	-0.953542
O	1.221163	1.100403	1.133773
O	-1.530937	2.161956	2.061643
O	-1.685410	0.863716	-2.309449
N	-1.337115	1.735097	-0.195006
N	-2.941529	0.245304	-0.476511
C	3.882811	-0.127518	0.106066
C	2.847970	-1.121504	-0.282938
C	2.658603	0.362527	-0.643528
C	5.153010	-0.100364	-0.712500
C	4.121334	0.220698	1.554535
C	1.962298	-1.796453	0.693911
C	1.559847	1.110276	-0.025326
C	0.774707	-2.312932	0.366182
C	-0.081643	-3.013543	1.373491
C	0.228992	-2.216914	-1.031073
C	-0.228734	2.576255	-0.543230
C	-1.867074	1.578940	1.059527
C	-1.976673	0.914377	-1.132531
C	-2.963839	0.557814	0.928480
C	-3.818747	-0.724287	-1.084891
C	-3.710020	-2.037676	-0.457800
C	-3.635330	-3.108967	0.080291
H	3.076057	-1.712525	-1.166825
H	2.818483	0.601619	-1.687845
H	4.971737	-0.360107	-1.756215
H	5.610604	0.890278	-0.688395
H	5.878848	-0.811931	-0.314347
H	4.481123	1.246636	1.647779
H	3.248075	0.115633	2.191214
H	4.897253	-0.434135	1.955631
H	2.313745	-1.891891	1.716423
H	-0.352351	-4.016233	1.032560
H	0.412328	-3.104812	2.340845
H	-1.022099	-2.475284	1.523187
H	0.794663	-2.848537	-1.721431
H	-0.808436	-2.546089	-1.080557
H	0.279193	-1.200342	-1.425800
H	-0.006063	3.224759	0.302753
H	-0.487222	3.195107	-1.398375
H	-2.745350	-0.312787	1.553456
H	-3.921223	0.977979	1.245551
H	-3.575189	-0.796666	-2.144707
H	-4.854181	-0.381181	-1.022889
H	-3.570618	-4.061736	0.558079

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	C13	1.346675
O1	C17	1.415223
O2	C13	1.207607
O3	C18	1.207117
O4	C19	1.213481
N5	C17	1.434334
N5	C19	1.400560
N5	C18	1.370801
N6	C19	1.344979
N6	C20	1.439500
N6	C21	1.442132
C7	C11	1.508711
C7	C10	1.511355
C7	C9	1.516813
C7	C8	1.486684
C8	C12	1.481285
C8	H24	1.087468
C8	C9	1.538906
C9	C13	1.465799
C9	H25	1.083201
C10	H27	1.091487
C10	H26	1.090719
C10	H28	1.091647
C11	H29	1.091188
C11	H30	1.085808
C11	H31	1.091666
C12	H32	1.085428
C12	C14	1.335863
C14	C16	1.503112
C14	C15	1.496283
C15	H35	1.093887
C15	H33	1.093117
C15	H34	1.090005
C16	H38	1.091672
C16	H36	1.093401
C16	H37	1.089524
C17	H39	1.088957
C17	H40	1.086769
C18	C20	1.504249
C20	H42	1.092546
C20	H41	1.093745
C21	C22	1.459471
C21	H44	1.092561
C21	H43	1.089848
C22	C23	1.201160
C23	H45	1.067819

Solvation input


CPCM Dielectric	-0.05357161Eh
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	-1071.53714756	Eh
Nuclear Repulsion	2069.02918361	Eh
Electronic Energy	-3140.56633117	Eh
One Electron Energy	-5571.21172639	Eh
Two Electron Energy	2430.64539522	Eh
Potential Energy	-2138.39743765	Eh
Kinetic Energy	1066.86029009	Eh
Virial Ratio	2.00438376
Dispersion correction	-0.026359233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.37958	-17.36298	-0.98340
y	-15.26098	14.18147	-1.07950
z	1.93180	-2.59787	-0.66606
μ [Debye]			4.07960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53714756	Eh
Final Single Point Energy	-1071.5635068
CPCM Dielectric	-0.05357161	Eh
Nuclear Repulsion	2069.02918361	Eh
Dispersion correction	-0.026359233	Eh

Report data

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