imazamox_CONF38_water

Title:	imazamox_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430097
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_CONF38_water
O	3.824897	2.303421	0.196464
O	-5.409216	-0.394085	0.073810
O	-0.216364	-2.465887	0.705991
O	-0.661450	-2.523117	-1.489801
N	1.630503	-0.387136	-0.522398
N	1.597705	1.734345	0.186966
N	-1.148247	1.739033	0.138887
C	3.019404	0.047673	-0.427376
C	3.744029	-0.839699	0.618447
C	2.928370	1.501667	0.025818
C	3.672000	-0.021068	-1.804485
C	5.248588	-0.603784	0.685230
C	3.129654	-0.715626	2.009972
C	0.903776	0.587958	-0.147347
C	-0.559186	0.565479	-0.068494
C	-1.282938	-0.610684	-0.224054
C	-2.669866	-0.541182	-0.197798
C	-3.287548	0.679671	0.014032
C	-2.465910	1.790028	0.187126
C	-0.659423	-1.952818	-0.427968
C	-4.774617	0.854922	0.053575
C	-6.814616	-0.276936	0.070934
H	3.584705	-1.864626	0.268756
H	3.761125	-1.058211	-2.127944
H	3.076620	0.516569	-2.542799
H	4.666764	0.420781	-1.793985
H	5.688242	-1.291328	1.409171
H	5.743215	-0.784871	-0.268345
H	5.496755	0.406734	1.009739
H	2.056726	-0.908461	2.013375
H	3.300810	0.271180	2.446099
H	3.587458	-1.442830	2.681490
H	1.174931	2.605921	0.474358
H	-3.251670	-1.443791	-0.328168
H	-2.902900	2.765364	0.371837
H	-5.044529	1.452533	0.935489
H	-5.086562	1.441812	-0.822424
H	0.168838	-3.344646	0.554828
H	-7.180718	0.262875	0.951076
H	-7.232872	-1.282221	0.082947
H	-7.178574	0.241662	-0.822722

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	1.214780
O2	C22	1.410277
O2	C21	1.401122
O3	H38	0.971313
O3	C20	1.321137
O4	C20	1.205294
N5	C14	1.272637
N5	C8	1.458470
N6	C14	1.381125
N6	H33	1.010434
N6	C10	1.360433
N7	C19	1.319531
N7	C15	1.329372
C8	C11	1.525463
C8	C10	1.525703
C8	C9	1.551211
C9	C12	1.524406
C9	H23	1.094597
C9	C13	1.526169
C11	H25	1.090247
C11	H26	1.088529
C11	H24	1.090062
C12	H27	1.090918
C12	H28	1.089382
C12	H29	1.089972
C13	H32	1.090572
C13	H30	1.090124
C13	H31	1.092377
C14	C15	1.465258
C15	C16	1.389739
C16	C20	1.493879
C16	C17	1.388917
C17	H34	1.081756
C17	C18	1.384516
C18	C21	1.497882
C18	C19	1.392100
C19	H35	1.084601
C21	H37	1.099602
C21	H36	1.098983
C22	H41	1.095459
C22	H40	1.088889
C22	H39	1.095480

Solvation input


CPCM Dielectric	-0.04919129Eh
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	-1048.35131433	Eh
Nuclear Repulsion	1848.98042208	Eh
Electronic Energy	-2897.33173642	Eh
One Electron Energy	-5101.79169521	Eh
Two Electron Energy	2204.45995879	Eh
Potential Energy	-2092.24812908	Eh
Kinetic Energy	1043.89681475	Eh
Virial Ratio	2.00426718
Dispersion correction	-0.020166256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.37655	-7.38473	-3.00818
y	-2.67065	2.69451	0.02387
z	4.32506	-3.29236	1.03270
μ [Debye]			8.08442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35131433	Eh
Final Single Point Energy	-1048.37148059
CPCM Dielectric	-0.04919129	Eh
Nuclear Repulsion	1848.98042208	Eh
Dispersion correction	-0.020166256	Eh

Report data

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