Imiprothrin_RS_CONF81_gas

Title:	Imiprothrin_RS_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418435
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_CONF81_gas
O	0.115799	1.021735	0.769350
O	1.765290	1.160331	-0.739353
O	-2.706322	2.946530	2.036182
O	-1.788940	0.541710	-1.724837
N	-1.915852	1.902930	0.141897
N	-3.770652	0.975051	-0.627743
C	1.804673	-1.948053	-0.315873
C	2.909912	-1.426250	0.550994
C	1.527777	-0.797305	0.636375
C	1.175589	-3.265198	0.070812
C	1.836230	-1.720825	-1.806851
C	4.094016	-0.717616	0.022124
C	1.200068	0.545906	0.123364
C	5.360608	-1.107153	0.187417
C	6.489333	-0.294029	-0.373980
C	5.790517	-2.345100	0.915862
C	-0.517034	2.174976	0.256063
C	-2.870851	2.272018	1.059444
C	-2.430017	1.060633	-0.851334
C	-4.168837	1.659378	0.571296
C	-4.621477	0.056356	-1.335465
C	-5.074981	-1.045099	-0.488951
C	-5.459781	-1.927576	0.226329
H	3.113597	-2.040720	1.421783
H	0.957887	-1.062795	1.519030
H	1.728982	-4.097754	-0.367759
H	1.160369	-3.410941	1.151927
H	0.145961	-3.324433	-0.286727
H	0.822694	-1.645279	-2.204384
H	2.373380	-0.824276	-2.100183
H	2.324331	-2.569325	-2.289081
H	3.916634	0.189709	-0.540094
H	7.081494	-0.876659	-1.084535
H	6.134487	0.599128	-0.886139
H	7.175406	0.023049	0.415945
H	4.962868	-2.959464	1.263358
H	6.407874	-2.972359	0.268051
H	6.408497	-2.094416	1.782031
H	-0.391063	3.002349	0.953042
H	-0.110031	2.447028	-0.716219
H	-4.571205	0.978725	1.328051
H	-4.913360	2.439292	0.387381
H	-4.060471	-0.329409	-2.187812
H	-5.489470	0.585731	-1.739092
H	-5.789219	-2.722766	0.851149

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	1.412057
O1	C13	1.348833
O2	C13	1.200531
O3	C18	1.198354
O4	C19	1.201361
N5	C17	1.429592
N5	C19	1.400121
N5	C18	1.374824
N6	C21	1.438323
N6	C20	1.436854
N6	C19	1.361844
C7	C11	1.508524
C7	C10	1.510014
C7	C8	1.498429
C7	C9	1.519101
C8	H24	1.085050
C8	C12	1.477825
C8	C9	1.520907
C9	C13	1.474717
C9	H25	1.083669
C10	H27	1.091001
C10	H26	1.091667
C10	H28	1.091548
C11	H31	1.091211
C11	H30	1.085529
C11	H29	1.091327
C12	C14	1.335409
C12	H32	1.082031
C14	C15	1.500119
C14	C16	1.499322
C15	H35	1.093259
C15	H34	1.089014
C15	H33	1.093161
C16	H37	1.092814
C16	H36	1.087750
C16	H38	1.093156
C17	H40	1.088575
C17	H39	1.089126
C18	C20	1.516042
C20	H41	1.094471
C20	H42	1.093803
C21	H43	1.090889
C21	H44	1.093876
C21	C22	1.461320
C22	C23	1.199359
C23	H45	1.063605

Total SCF energy

	Value	Units
Total Energy	-1071.51642958	Eh
Nuclear Repulsion	1929.64591768	Eh
Electronic Energy	-3001.16234725	Eh
One Electron Energy	-5291.50211515	Eh
Two Electron Energy	2290.33976789	Eh
Potential Energy	-2138.45698818	Eh
Kinetic Energy	1066.94055860	Eh
Virial Ratio	2.00428878
Dispersion correction	-0.020624593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.97260	-29.16645	-1.19385
y	-19.56171	18.74603	-0.81569
z	-2.14903	2.26586	0.11683
μ [Debye]			3.68716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51642958	Eh
Final Single Point Energy	-1071.53705417
Nuclear Repulsion	1929.64591768	Eh
Dispersion correction	-0.020624593	Eh

Report data

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