Imiprothrin_RR_CONF181_gas

Title:	Imiprothrin_RR_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460477
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF181_gas
O	0.234613	0.992610	0.531867
O	-0.878153	0.485240	2.411454
O	3.379079	2.519754	-0.491503
O	2.025712	-1.612808	0.875223
N	2.498482	0.611869	0.451120
N	3.714852	-0.944300	-0.545703
C	-2.465886	-1.215799	0.234733
C	-3.301981	-0.129892	0.825507
C	-1.931898	0.207507	0.282080
C	-2.792111	-1.737326	-1.144045
C	-1.885637	-2.268392	1.148521
C	-4.525971	0.390278	0.167126
C	-0.843505	0.562837	1.213417
C	-5.082858	1.575100	0.422015
C	-6.348515	2.003936	-0.256095
C	-4.509604	2.560119	1.394721
C	1.445129	1.166475	1.240824
C	3.330974	1.327982	-0.376766
C	2.673080	-0.770334	0.314216
C	4.177399	0.298266	-1.099516
C	4.072858	-2.230127	-1.082057
C	3.673907	-2.383509	-2.479588
C	3.356806	-2.480583	-3.632223
H	-3.336581	-0.141702	1.911673
H	-1.891621	0.713071	-0.676194
H	-3.149895	-0.956974	-1.815707
H	-1.906515	-2.182980	-1.599646
H	-3.561421	-2.510778	-1.092616
H	-2.563973	-3.121914	1.202549
H	-0.924910	-2.626546	0.774627
H	-1.731500	-1.906855	2.162614
H	-5.015376	-0.262423	-0.549668
H	-6.709901	1.255535	-0.960480
H	-7.141773	2.188268	0.472794
H	-6.204995	2.939508	-0.802438
H	-5.220017	2.767284	2.199090
H	-3.580517	2.221939	1.849092
H	-4.312541	3.516491	0.903930
H	1.647159	2.228178	1.378165
H	1.406554	0.671713	2.209789
H	4.006598	0.364982	-2.178844
H	5.240016	0.476330	-0.913122
H	3.594399	-2.994333	-0.468159
H	5.152354	-2.381230	-0.993389
H	3.066474	-2.578824	-4.650681

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	1.345940
O1	C17	1.413576
O2	C13	1.201047
O3	C18	1.198248
O4	C19	1.201489
N5	C18	1.375229
N5	C17	1.428556
N5	C19	1.399897
N6	C19	1.361989
N6	C20	1.436882
N6	C21	1.438470
C7	C9	1.520916
C7	C11	1.509851
C7	C8	1.492402
C7	C10	1.509782
C8	C12	1.483979
C8	H24	1.086781
C8	C9	1.512044
C9	H25	1.084208
C9	C13	1.475889
C10	H26	1.089995
C10	H27	1.091082
C10	H28	1.092113
C11	H31	1.087590
C11	H29	1.091585
C11	H30	1.091360
C12	C14	1.333752
C12	H32	1.085969
C14	C15	1.498540
C14	C16	1.498346
C15	H34	1.092939
C15	H35	1.092879
C15	H33	1.089432
C16	H38	1.092866
C16	H36	1.092984
C16	H37	1.088127
C17	H39	1.089446
C17	H40	1.088655
C18	C20	1.516284
C20	H41	1.094794
C20	H42	1.093437
C21	H44	1.093620
C21	C22	1.461431
C21	H43	1.090782
C22	C23	1.199393
C23	H45	1.063579

Total SCF energy

	Value	Units
Total Energy	-1071.51876206	Eh
Nuclear Repulsion	1935.74084836	Eh
Electronic Energy	-3007.25961041	Eh
One Electron Energy	-5303.60346253	Eh
Two Electron Energy	2296.34385212	Eh
Potential Energy	-2138.45775852	Eh
Kinetic Energy	1066.93899646	Eh
Virial Ratio	2.00429243
Dispersion correction	-0.021060787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.86678	31.51115	0.64437
y	-1.73074	1.19754	-0.53320
z	-2.54695	1.38154	-1.16541
μ [Debye]			3.64613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51876206	Eh
Final Single Point Energy	-1071.53982284
Nuclear Repulsion	1935.74084836	Eh
Dispersion correction	-0.021060787	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License