imazamox_CONF16_water

Title:	imazamox_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430106
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
imazamox_CONF16_water
O	3.742520	2.280826	0.399476
O	-5.535743	-0.266740	0.040495
O	-0.353157	-2.464904	0.523030
O	-0.630366	-2.490782	-1.700584
N	1.592528	-0.380196	-0.533849
N	1.519869	1.728926	0.209066
N	-1.211878	1.751054	-0.026641
C	2.973162	0.042479	-0.327218
C	3.610572	-0.867916	0.755380
C	2.857368	1.488942	0.145027
C	3.726303	-0.007013	-1.652770
C	5.107651	-0.647154	0.938373
C	2.896186	-0.757934	2.099315
C	0.846530	0.593506	-0.195371
C	-0.618379	0.580580	-0.222642
C	-1.334997	-0.590089	-0.457398
C	-2.716197	-0.506878	-0.531991
C	-3.342427	0.714470	-0.333190
C	-2.532778	1.810524	-0.065926
C	-0.706171	-1.933641	-0.634686
C	-4.837627	0.862115	-0.420426
C	-5.479487	-0.418651	1.444227
H	3.469338	-1.885932	0.378821
H	3.829990	-1.038551	-1.989580
H	3.192781	0.551390	-2.422251
H	4.721954	0.423334	-1.560028
H	5.338684	0.355025	1.299835
H	5.487170	-1.351857	1.679644
H	5.670773	-0.814834	0.020986
H	1.824428	-0.941742	2.022211
H	3.041872	0.222046	2.560073
H	3.298261	-1.496779	2.793421
H	1.080870	2.597015	0.482164
H	-3.300984	-1.398190	-0.724008
H	-2.976037	2.781902	0.123144
H	-5.145001	1.769494	0.115385
H	-5.120230	0.999575	-1.467333
H	0.030531	-3.347030	0.388261
H	-6.079392	-1.289025	1.706422
H	-5.889691	0.455575	1.961006
H	-4.461098	-0.583623	1.810330

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	C10	1.214627
O2	C21	1.405037
O2	C22	1.413048
O3	H38	0.971352
O3	C20	1.321804
O4	C20	1.205110
N5	C14	1.272468
N5	C8	1.458595
N6	C14	1.380628
N6	H33	1.010387
N6	C10	1.360366
N7	C19	1.322822
N7	C15	1.326901
C8	C11	1.525372
C8	C10	1.526001
C8	C9	1.551493
C9	C12	1.524293
C9	H23	1.094578
C9	C13	1.525977
C11	H25	1.090211
C11	H26	1.088632
C11	H24	1.090075
C12	H28	1.090928
C12	H29	1.089414
C12	H27	1.090135
C13	H32	1.090568
C13	H30	1.090136
C13	H31	1.092650
C14	C15	1.465220
C15	C16	1.392522
C16	C20	1.493983
C16	C17	1.385713
C17	H34	1.083182
C17	C18	1.386859
C18	C19	1.388631
C18	C21	1.505002
C19	H35	1.084344
C21	H37	1.093057
C21	H36	1.097683
C22	H41	1.094698
C22	H39	1.089120
C22	H40	1.095262

Solvation input


CPCM Dielectric	-0.04964113Eh
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	-1048.35115294	Eh
Nuclear Repulsion	1864.38934306	Eh
Electronic Energy	-2912.74049600	Eh
One Electron Energy	-5132.05821800	Eh
Two Electron Energy	2219.31772200	Eh
Potential Energy	-2092.25318150	Eh
Kinetic Energy	1043.90202856	Eh
Virial Ratio	2.00426201
Dispersion correction	-0.020940104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.74171	-9.96535	-2.22365
y	-3.57812	3.38986	-0.18826
z	8.65547	-7.33594	1.31953
μ [Debye]			6.58969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35115294	Eh
Final Single Point Energy	-1048.37209304
CPCM Dielectric	-0.04964113	Eh
Nuclear Repulsion	1864.38934306	Eh
Dispersion correction	-0.020940104	Eh

Report data

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