imazamox_CONF4_water

Title:	imazamox_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430096
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_CONF4_water
O	3.751665	2.418231	-0.117814
O	-5.528722	-0.189380	-0.154782
O	-0.667250	-2.495859	-1.089538
O	-0.201423	-2.498111	1.101138
N	1.588210	-0.380360	-0.333102
N	1.534218	1.824737	0.050453
N	-1.197952	1.764301	0.215532
C	2.962057	0.095057	-0.408423
C	3.841521	-0.576479	0.671567
C	2.860168	1.593990	-0.141169
C	3.511458	-0.110222	-1.818846
C	3.333256	-0.302824	2.083549
C	3.982491	-2.076897	0.450624
C	0.857824	0.625703	-0.063203
C	-0.596641	0.586515	0.111860
C	-1.296708	-0.617130	0.143010
C	-2.675894	-0.567455	0.271921
C	-3.311442	0.661592	0.376793
C	-2.514505	1.797897	0.339886
C	-0.632764	-1.956836	0.114781
C	-4.800411	0.773471	0.563845
C	-5.524408	0.037612	-1.549125
H	4.832012	-0.120821	0.570373
H	2.939365	0.463225	-2.549177
H	4.552125	0.209366	-1.873892
H	3.458965	-1.158413	-2.106194
H	3.293174	0.760806	2.322599
H	2.339719	-0.724198	2.244500
H	4.001780	-0.762407	2.812345
H	4.628097	-2.502037	1.220335
H	4.429863	-2.320563	-0.512206
H	3.019055	-2.583983	0.515395
H	1.102434	2.718679	0.238563
H	-3.249600	-1.485993	0.296952
H	-2.966120	2.780785	0.414312
H	-5.037933	0.621153	1.619809
H	-5.122051	1.791015	0.307382
H	-0.262253	-3.378810	-1.079261
H	-4.528409	-0.069079	-1.990700
H	-5.902259	1.035732	-1.795980
H	-6.179692	-0.702555	-2.006078

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	1.214366
O2	C22	1.412705
O2	C21	1.404971
O3	C20	1.319894
O3	H38	0.971458
O4	C20	1.204962
N5	C14	1.272192
N5	C8	1.455730
N6	C14	1.381343
N6	C10	1.359451
N6	H33	1.010423
N7	C19	1.322840
N7	C15	1.326462
C8	C10	1.525977
C8	C11	1.527506
C8	C9	1.546220
C9	H23	1.094960
C9	C12	1.525422
C9	C13	1.523136
C11	H25	1.090025
C11	H24	1.090649
C11	H26	1.088131
C12	H29	1.090543
C12	H28	1.091136
C12	H27	1.090899
C13	H31	1.089292
C13	H32	1.090661
C13	H30	1.090874
C14	C15	1.465487
C15	C16	1.392776
C16	C20	1.495470
C16	C17	1.386088
C17	H34	1.083272
C17	C18	1.387615
C18	C19	1.388402
C18	C21	1.504837
C19	H35	1.084234
C21	H36	1.093013
C21	H37	1.097552
C22	H40	1.095423
C22	H39	1.094708
C22	H41	1.089059

Solvation input


CPCM Dielectric	-0.04950323Eh
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	-1048.35161742	Eh
Nuclear Repulsion	1868.60038869	Eh
Electronic Energy	-2916.95200612	Eh
One Electron Energy	-5140.72188865	Eh
Two Electron Energy	2223.76988254	Eh
Potential Energy	-2092.26110598	Eh
Kinetic Energy	1043.90948856	Eh
Virial Ratio	2.00425528
Dispersion correction	-0.020970431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.57712	-8.10073	-2.52361
y	-4.81093	4.69270	-0.11823
z	-1.69961	0.73958	-0.96003
μ [Debye]			6.86956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35161742	Eh
Final Single Point Energy	-1048.37258786
CPCM Dielectric	-0.04950323	Eh
Nuclear Repulsion	1868.60038869	Eh
Dispersion correction	-0.020970431	Eh

Report data

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