imazamox_CONF35_water

Title:	imazamox_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430099
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_CONF35_water
O	3.568787	2.388512	0.614084
O	-5.402474	1.238240	0.310253
O	-0.330450	-2.452120	-1.916237
O	-0.005269	-2.887442	0.256797
N	1.674570	-0.359363	-0.583874
N	1.410966	1.624937	0.415768
N	-1.322561	1.369774	0.236959
C	3.010251	0.188421	-0.373779
C	3.798089	-0.774591	0.551119
C	2.762400	1.542131	0.284648
C	3.697089	0.394843	-1.720265
C	5.265027	-0.396878	0.723619
C	3.131853	-0.942020	1.913369
C	0.845051	0.479115	-0.106010
C	-0.608609	0.299449	-0.078393
C	-1.195262	-0.929438	-0.372075
C	-2.575778	-1.010139	-0.348259
C	-3.332070	0.109716	-0.027782
C	-2.644929	1.280965	0.263992
C	-0.416265	-2.179030	-0.627792
C	-4.825855	0.000142	-0.002895
C	-6.811289	1.178108	0.332737
H	3.763742	-1.740419	0.037020
H	3.897450	-0.567120	-2.192376
H	3.068805	0.980406	-2.391779
H	4.642393	0.922458	-1.605770
H	5.801660	-0.359207	-0.223642
H	5.391924	0.563431	1.223686
H	5.759010	-1.148646	1.341245
H	2.091922	-1.259512	1.834233
H	3.163470	-0.021662	2.501181
H	3.656541	-1.704953	2.489875
H	0.896592	2.401997	0.806603
H	-3.069373	-1.949822	-0.569948
H	-3.170063	2.187680	0.531922
H	-5.172295	-0.361939	-0.981217
H	-5.115130	-0.767649	0.728665
H	0.140599	-3.291060	-2.055055
H	-7.183711	2.170148	0.583518
H	-7.177945	0.469133	1.083115
H	-7.222803	0.887981	-0.640124

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	1.214557
O2	C22	1.410277
O2	C21	1.401227
O3	C20	1.319861
O3	H38	0.972100
O4	C20	1.205514
N5	C14	1.272596
N5	C8	1.458853
N6	C14	1.380370
N6	C10	1.360303
N6	H33	1.010522
N7	C15	1.324677
N7	C19	1.325622
C8	C10	1.525610
C8	C11	1.525576
C8	C9	1.550328
C9	C12	1.524576
C9	H23	1.094669
C9	C13	1.525657
C11	H26	1.088617
C11	H25	1.090209
C11	H24	1.090140
C12	H29	1.091163
C12	H27	1.089356
C12	H28	1.090121
C13	H31	1.092512
C13	H32	1.090744
C13	H30	1.090193
C14	C15	1.464981
C15	C16	1.393045
C16	C17	1.383078
C16	C20	1.494559
C17	C18	1.388797
C17	H34	1.084337
C18	C19	1.388927
C18	C21	1.498005
C19	H35	1.081519
C21	H37	1.099256
C21	H36	1.099198
C22	H39	1.088914
C22	H40	1.095513
C22	H41	1.095434

Solvation input


CPCM Dielectric	-0.04929726Eh
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	-1048.35103063	Eh
Nuclear Repulsion	1844.58397127	Eh
Electronic Energy	-2892.93500190	Eh
One Electron Energy	-5093.13774513	Eh
Two Electron Energy	2200.20274323	Eh
Potential Energy	-2092.24802592	Eh
Kinetic Energy	1043.89699529	Eh
Virial Ratio	2.00426674
Dispersion correction	-0.020061064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.15396	-7.42669	-3.27273
y	-2.30948	0.90680	-1.40268
z	2.53091	-3.64396	-1.11305
μ [Debye]			9.48235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35103063	Eh
Final Single Point Energy	-1048.3710917
CPCM Dielectric	-0.04929726	Eh
Nuclear Repulsion	1844.58397127	Eh
Dispersion correction	-0.020061064	Eh

Report data

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