imazamox_CONF10_gas

Title:	imazamox_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430142
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_CONF10_gas
O	3.713154	2.312155	0.127242
O	-5.561902	-0.174052	-0.331055
O	-0.119150	-2.422007	1.046678
O	-0.894433	-2.706155	-1.035311
N	1.515428	-0.428420	-0.376319
N	1.495151	1.709955	0.282103
N	-1.235891	1.682313	0.373766
C	2.894935	0.038550	-0.431906
C	3.758538	-0.839470	0.505503
C	2.829298	1.502444	0.026385
C	3.373275	-0.017219	-1.882069
C	5.251684	-0.541433	0.413158
C	3.290375	-0.763624	1.956398
C	0.805931	0.544149	0.025386
C	-0.651619	0.506116	0.195292
C	-1.372371	-0.685142	0.113566
C	-2.753081	-0.610887	0.180187
C	-3.373445	0.617671	0.361390
C	-2.553643	1.733735	0.457410
C	-0.746297	-2.031598	-0.058593
C	-4.872591	0.728696	0.477894
C	-5.474413	0.112847	-1.703610
H	3.591970	-1.863424	0.152870
H	3.442032	-1.053511	-2.212510
H	2.672893	0.496974	-2.539895
H	4.346882	0.456111	-1.993862
H	5.799305	-1.209096	1.079782
H	5.646106	-0.698393	-0.589987
H	5.480455	0.481667	0.708380
H	2.233682	-1.006445	2.062162
H	3.462588	0.225874	2.385087
H	3.850130	-1.474137	2.565998
H	1.067205	2.576736	0.564831
H	-3.349328	-1.511243	0.094334
H	-2.985092	2.719886	0.598950
H	-5.170073	0.508104	1.506890
H	-5.175573	1.767741	0.277876
H	0.309959	-3.270493	0.871782
H	-6.091538	-0.613711	-2.228802
H	-4.451906	0.036447	-2.089031
H	-5.850067	1.117352	-1.934271

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	1.202915
O2	C22	1.404946
O2	C21	1.394454
O3	H38	0.966774
O3	C20	1.329420
O4	C20	1.196223
N5	C14	1.269111
N5	C8	1.457460
N6	C14	1.378416
N6	H33	1.007165
N6	C10	1.374191
N7	C19	1.321405
N7	C15	1.325393
C8	C11	1.528035
C8	C10	1.535358
C8	C9	1.547729
C9	C13	1.526442
C9	H23	1.095708
C9	C12	1.525398
C11	H26	1.088324
C11	H25	1.089800
C11	H24	1.089872
C12	H28	1.089268
C12	H27	1.090894
C12	H29	1.089140
C13	H32	1.090764
C13	H30	1.089380
C13	H31	1.092034
C14	C15	1.467912
C15	C16	1.394725
C16	C17	1.384309
C16	C20	1.494842
C17	H34	1.083292
C17	C18	1.388179
C18	C21	1.507759
C18	C19	1.388126
C19	H35	1.085668
C21	H36	1.093613
C21	H37	1.100645
C22	H41	1.096973
C22	H40	1.095403
C22	H39	1.088373

Total SCF energy

	Value	Units
Total Energy	-1048.32299923	Eh
Nuclear Repulsion	1863.63764117	Eh
Electronic Energy	-2911.96064039	Eh
One Electron Energy	-5130.22594811	Eh
Two Electron Energy	2218.26530772	Eh
Potential Energy	-2092.32078008	Eh
Kinetic Energy	1043.99778086	Eh
Virial Ratio	2.00414294
Dispersion correction	-0.020930869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.67054	-10.04301	-1.37247
y	-1.89860	1.89868	0.00008
z	-1.13092	1.53789	0.40697
μ [Debye]			3.63868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.32299923	Eh
Final Single Point Energy	-1048.3439301
Nuclear Repulsion	1863.63764117	Eh
Dispersion correction	-0.020930869	Eh

Report data

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