imazamox_CONF38_octanol

Title:	imazamox_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430114
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_octanol
O	3.828839	2.304812	0.180627
O	-5.401066	-0.388502	0.065120
O	-0.235577	-2.476382	0.676165
O	-0.636516	-2.479399	-1.527756
N	1.625281	-0.390710	-0.484345
N	1.598783	1.743299	0.178995
N	-1.148655	1.746091	0.154565
C	3.015381	0.041091	-0.410159
C	3.750250	-0.840375	0.632638
C	2.932435	1.505154	0.023113
C	3.645452	-0.047934	-1.797831
C	5.255699	-0.605190	0.682119
C	3.147181	-0.708671	2.028647
C	0.902479	0.594420	-0.136226
C	-0.561626	0.574279	-0.060623
C	-1.285788	-0.600510	-0.226839
C	-2.672092	-0.528267	-0.198811
C	-3.288567	0.692439	0.021394
C	-2.465534	1.801460	0.202195
C	-0.657742	-1.938402	-0.453907
C	-4.777424	0.861760	0.058829
C	-6.804832	-0.294062	0.059498
H	3.583728	-1.867555	0.290682
H	3.719814	-1.089268	-2.112613
H	3.042588	0.485105	-2.533543
H	4.643436	0.387001	-1.809324
H	5.704209	-1.281150	1.412149
H	5.742173	-0.802387	-0.273093
H	5.507761	0.411141	0.986083
H	2.077959	-0.921421	2.042616
H	3.303687	0.286561	2.452277
H	3.621629	-1.419559	2.706879
H	1.178142	2.621938	0.447913
H	-3.258040	-1.427538	-0.336195
H	-2.900151	2.777859	0.391597
H	-5.052888	1.450687	0.945829
H	-5.089689	1.456769	-0.812501
H	0.157871	-3.346968	0.510128
H	-7.185431	0.230856	0.943469
H	-7.206820	-1.306731	0.061539
H	-7.178426	0.224900	-0.830985

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	1.211529
O2	C22	1.406950
O2	C21	1.397184
O3	H38	0.969685
O3	C20	1.320874
O4	C20	1.202614
N5	C14	1.270477
N5	C8	1.457509
N6	C14	1.379901
N6	H33	1.010575
N6	C10	1.363686
N7	C19	1.318903
N7	C15	1.328176
C8	C11	1.526613
C8	C10	1.529080
C8	C9	1.550626
C9	C12	1.524512
C9	H23	1.095337
C9	C13	1.526394
C11	H25	1.090343
C11	H26	1.088702
C11	H24	1.090410
C12	H27	1.091342
C12	H28	1.089942
C12	H29	1.090348
C13	H32	1.091083
C13	H30	1.090272
C13	H31	1.092906
C14	C15	1.466194
C15	C16	1.390024
C16	C20	1.495312
C16	C17	1.388468
C17	H34	1.082080
C17	C18	1.385155
C18	C21	1.498922
C18	C19	1.392839
C19	H35	1.085412
C21	H37	1.100346
C21	H36	1.099766
C22	H41	1.096291
C22	H40	1.089540
C22	H39	1.096266

Solvation input


CPCM Dielectric	-0.04005624Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1048.35265691	Eh
Nuclear Repulsion	1849.08118830	Eh
Electronic Energy	-2897.43384521	Eh
One Electron Energy	-5101.94303836	Eh
Two Electron Energy	2204.50919315	Eh
Potential Energy	-2092.26494481	Eh
Kinetic Energy	1043.91228790	Eh
Virial Ratio	2.00425358
Dispersion correction	-0.020148172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.34654	-7.23340	-2.88686
y	-2.83000	2.81904	-0.01096
z	4.32454	-3.38089	0.94365
μ [Debye]			7.71993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35265691	Eh
Final Single Point Energy	-1048.37280508
CPCM Dielectric	-0.04005624	Eh
Nuclear Repulsion	1849.0811883	Eh
Dispersion correction	-0.020148172	Eh

Report data

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