Imiprothrin_RR_CONF95_gas

Title:	Imiprothrin_RR_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418662
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_CONF95_gas
O	0.168700	1.313890	1.082855
O	-0.106367	-0.909400	1.139116
O	3.094511	-1.230058	1.765108
O	1.706990	1.625341	-1.511261
N	2.247881	0.409248	0.383147
N	2.759157	-0.422241	-1.599266
C	-2.467242	0.107720	-0.782445
C	-2.970587	-0.575507	0.448034
C	-1.945978	0.520160	0.584668
C	-3.348657	1.121958	-1.470563
C	-1.571588	-0.648913	-1.732911
C	-4.362249	-0.376535	0.929868
C	-0.559479	0.191629	0.972364
C	-4.730220	-0.219920	2.202026
C	-6.169491	-0.038821	2.578967
C	-3.764512	-0.213748	3.346933
C	1.551116	1.206060	1.347110
C	2.876655	-0.782606	0.676886
C	2.187469	0.653095	-0.992189
C	3.270930	-1.378613	-0.658640
C	3.012638	-0.481837	-3.012228
C	4.439768	-0.440143	-3.324031
C	5.614910	-0.433516	-3.563629
H	-2.565856	-1.572760	0.606158
H	-2.293700	1.487431	0.930447
H	-2.742200	1.843787	-2.019422
H	-4.012619	0.633719	-2.187131
H	-3.970710	1.676105	-0.767874
H	-2.175634	-1.135776	-2.500923
H	-0.879274	0.029944	-2.235619
H	-0.989022	-1.422993	-1.236684
H	-5.138662	-0.390017	0.169755
H	-6.503906	-0.836038	3.247283
H	-6.317573	0.900491	3.117559
H	-6.824464	-0.033434	1.708643
H	-4.044396	-0.967179	4.086960
H	-2.740216	-0.416059	3.042973
H	-3.782231	0.748530	3.865436
H	1.914368	2.231035	1.326937
H	1.744283	0.766589	2.326917
H	4.357672	-1.489532	-0.721875
H	2.819174	-2.367949	-0.774154
H	2.500930	0.360455	-3.479953
H	2.575998	-1.392960	-3.432559
H	6.654369	-0.413777	-3.787502

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	1.342357
O1	C17	1.411571
O2	C13	1.202240
O3	C18	1.196621
O4	C19	1.202314
N5	C19	1.398092
N5	C17	1.431648
N5	C18	1.379186
N6	C21	1.436755
N6	C20	1.435735
N6	C19	1.360778
C7	C9	1.520138
C7	C10	1.509661
C7	C11	1.509329
C7	C8	1.494735
C8	C12	1.486095
C8	H24	1.087807
C8	C9	1.506313
C9	H25	1.084475
C9	C13	1.476692
C10	H26	1.090905
C10	H28	1.089863
C10	H27	1.092105
C11	H31	1.088496
C11	H29	1.091673
C11	H30	1.092182
C12	C14	1.333535
C12	H32	1.086633
C14	C15	1.498794
C14	C16	1.497812
C15	H34	1.092848
C15	H35	1.089258
C15	H33	1.092719
C16	H36	1.092535
C16	H37	1.087430
C16	H38	1.093224
C17	H40	1.091087
C17	H39	1.087627
C18	C20	1.514697
C20	H42	1.093715
C20	H41	1.094217
C21	C22	1.461390
C21	H44	1.094293
C21	H43	1.090902
C22	C23	1.199337
C23	H45	1.063477

Total SCF energy

	Value	Units
Total Energy	-1071.51528834	Eh
Nuclear Repulsion	1984.61176218	Eh
Electronic Energy	-3056.12705052	Eh
One Electron Energy	-5401.35775474	Eh
Two Electron Energy	2345.23070422	Eh
Potential Energy	-2138.46096749	Eh
Kinetic Energy	1066.94567915	Eh
Virial Ratio	2.00428289
Dispersion correction	-0.023155295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.82677	30.69366	-0.13311
y	-0.94669	0.90079	-0.04590
z	1.59699	-2.30349	-0.70650
μ [Debye]			1.83109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51528834	Eh
Final Single Point Energy	-1071.53844364
Nuclear Repulsion	1984.61176218	Eh
Dispersion correction	-0.023155295	Eh

Report data

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