Imiprothrin_RS_CONF127_gas

Title:	Imiprothrin_RS_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460721
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_RS_CONF127_gas
O	0.170578	0.436256	-0.058508
O	1.681054	0.853295	1.526251
O	-2.430609	-1.402228	1.240959
O	-2.366177	2.466347	-1.169704
N	-2.095100	0.625795	0.208317
N	-3.809960	0.669259	-1.188465
C	3.809316	0.198108	-0.645741
C	3.437942	-1.157852	-0.131032
C	2.344557	-0.171705	-0.549998
C	4.355583	0.261122	-2.053792
C	4.428403	1.229781	0.264900
C	3.629041	-1.578481	1.267912
C	1.418278	0.425446	0.432525
C	4.051634	-2.778789	1.675496
C	4.193837	-3.076924	3.138810
C	4.416188	-3.925109	0.780143
C	-0.839175	0.973750	0.780954
C	-2.758243	-0.552882	0.462921
C	-2.728497	1.390005	-0.780216
C	-3.984402	-0.536578	-0.427024
C	-4.829383	1.212678	-2.046088
C	-6.064475	1.508741	-1.323448
C	-7.073743	1.726037	-0.713050
H	3.552991	-1.953716	-0.858143
H	1.864344	-0.409353	-1.491910
H	5.434209	0.094103	-2.053914
H	3.905487	-0.490833	-2.703523
H	4.169525	1.239130	-2.501428
H	4.066214	1.192120	1.286576
H	5.510092	1.087068	0.286610
H	4.235596	2.234710	-0.114529
H	3.399984	-0.846816	2.032503
H	5.219483	-3.363101	3.385876
H	3.924495	-2.223302	3.759230
H	3.557667	-3.916387	3.430871
H	3.794756	-4.796755	0.999260
H	4.316611	-3.709040	-0.280962
H	5.450684	-4.231537	0.954224
H	-0.779151	0.556840	1.785580
H	-0.756777	2.059375	0.831829
H	-4.012739	-1.432281	-1.053414
H	-4.893695	-0.519887	0.182709
H	-5.041886	0.511868	-2.858465
H	-4.434210	2.119997	-2.504694
H	-7.970416	1.931631	-0.179378

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	1.340890
O1	C17	1.418872
O2	C13	1.203471
O3	C18	1.197529
O4	C19	1.200620
N5	C18	1.376176
N5	C17	1.423493
N5	C19	1.400859
N6	C19	1.362242
N6	C21	1.438765
N6	C20	1.436755
C7	C9	1.513753
C7	C8	1.497154
C7	C10	1.511617
C7	C11	1.508935
C8	C9	1.530852
C8	C12	1.473259
C8	H24	1.084125
C9	H25	1.083642
C9	C13	1.476460
C10	H28	1.091556
C10	H26	1.091480
C10	H27	1.090951
C11	H31	1.091340
C11	H30	1.091279
C11	H29	1.084629
C12	C14	1.336207
C12	H32	1.082774
C14	C15	1.500131
C14	C16	1.499535
C15	H33	1.093110
C15	H34	1.089099
C15	H35	1.093028
C16	H37	1.087449
C16	H38	1.092879
C16	H36	1.092683
C17	H40	1.089935
C17	H39	1.089353
C18	C20	1.515168
C20	H42	1.094928
C20	H41	1.093367
C21	H44	1.090738
C21	C22	1.461271
C21	H43	1.093731
C22	C23	1.199344
C23	H45	1.063531

Total SCF energy

	Value	Units
Total Energy	-1071.51822093	Eh
Nuclear Repulsion	1890.62154092	Eh
Electronic Energy	-2962.13976185	Eh
One Electron Energy	-5213.27161302	Eh
Two Electron Energy	2251.13185116	Eh
Potential Energy	-2138.45510106	Eh
Kinetic Energy	1066.93688013	Eh
Virial Ratio	2.00429392
Dispersion correction	-0.019563185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.38634	-33.15355	-0.76721
y	-12.76846	12.14914	-0.61932
z	1.24207	-2.24746	-1.00538
μ [Debye]			3.57931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51822093	Eh
Final Single Point Energy	-1071.53778411
Nuclear Repulsion	1890.62154092	Eh
Dispersion correction	-0.019563185	Eh

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