imazamox_CONF18_gas

Title:	imazamox_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430139
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_CONF18_gas
O	3.743540	2.415052	-0.242009
O	-5.506359	-0.220846	-0.207955
O	-0.040450	-2.271757	1.248771
O	-0.790079	-2.726783	-0.812288
N	1.580089	-0.392641	-0.363821
N	1.526185	1.818938	-0.011679
N	-1.192742	1.759030	0.169617
C	2.947993	0.086947	-0.498643
C	3.870312	-0.582645	0.543059
C	2.863044	1.597230	-0.238914
C	3.428502	-0.133561	-1.932651
C	3.393479	-0.332248	1.971263
C	4.019065	-2.079415	0.294262
C	0.858116	0.615636	-0.092594
C	-0.595462	0.577413	0.105275
C	-1.299317	-0.624944	0.166328
C	-2.679180	-0.560730	0.260464
C	-3.313132	0.672629	0.325985
C	-2.508611	1.802993	0.279384
C	-0.658443	-1.975461	0.109138
C	-4.810233	0.776791	0.472987
C	-5.480420	-0.076287	-1.604977
H	4.849905	-0.107989	0.422421
H	2.827040	0.438542	-2.639414
H	4.466312	0.181950	-2.038965
H	3.344909	-1.182889	-2.207537
H	2.413893	-0.778463	2.148111
H	4.090870	-0.777209	2.681981
H	3.333662	0.729846	2.212663
H	4.494664	-2.301313	-0.660276
H	3.048078	-2.575630	0.307846
H	4.637180	-2.529840	1.071967
H	1.083826	2.706641	0.163224
H	-3.264370	-1.472018	0.284924
H	-2.951459	2.793249	0.323709
H	-5.074674	0.671346	1.528952
H	-5.135410	1.782361	0.165401
H	0.387515	-3.132907	1.149708
H	-5.895873	0.888286	-1.921825
H	-6.094278	-0.869923	-2.026895
H	-4.471335	-0.164374	-2.022569

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	1.201714
O2	C22	1.404721
O2	C21	1.394114
O3	H38	0.966720
O3	C20	1.329838
O4	C20	1.196177
N5	C14	1.269422
N5	C8	1.455796
N6	C14	1.378695
N6	C10	1.374039
N6	H33	1.007119
N7	C19	1.321171
N7	C15	1.325557
C8	C11	1.528362
C8	C10	1.534806
C8	C9	1.544075
C9	C12	1.526380
C9	C13	1.524581
C9	H23	1.095196
C11	H24	1.090217
C11	H25	1.089908
C11	H26	1.087952
C12	H28	1.090626
C12	H27	1.090858
C12	H29	1.090823
C13	H30	1.089301
C13	H31	1.090518
C13	H32	1.090768
C14	C15	1.467482
C15	C16	1.394561
C16	C17	1.384560
C16	C20	1.495957
C17	H34	1.083278
C17	C18	1.388295
C18	C19	1.388218
C18	C21	1.507903
C19	H35	1.085673
C21	H36	1.093668
C21	H37	1.100691
C22	H39	1.096994
C22	H41	1.095625
C22	H40	1.088437

Total SCF energy

	Value	Units
Total Energy	-1048.32369059	Eh
Nuclear Repulsion	1870.95549698	Eh
Electronic Energy	-2919.27918758	Eh
One Electron Energy	-5144.80129209	Eh
Two Electron Energy	2225.52210451	Eh
Potential Energy	-2092.32294552	Eh
Kinetic Energy	1043.99925493	Eh
Virial Ratio	2.00414218
Dispersion correction	-0.021168698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.16216	-7.57703	-1.41487
y	-4.85440	4.87204	0.01764
z	-0.86136	1.28982	0.42847
μ [Debye]			3.75786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.32369059	Eh
Final Single Point Energy	-1048.34485929
Nuclear Repulsion	1870.95549698	Eh
Dispersion correction	-0.021168698	Eh

Report data

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