amicarbazone_CONF6_gas

Title:	amicarbazone_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/245395
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19N5O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

36
amicarbazone_CONF6_gas
O	2.001339	1.526714	0.502273
O	-0.669928	2.685543	0.822310
N	1.935182	-0.656630	-0.169842
N	-0.011307	0.511377	0.155147
N	-2.107067	0.964797	0.260262
N	-0.692105	-0.621766	-0.209776
N	-3.305458	1.613226	0.442974
C	3.369408	-0.946905	-0.230072
C	-3.034860	-1.292101	-0.461374
C	-1.941314	-0.330871	-0.140984
C	3.482978	-2.403583	-0.675954
C	4.063930	-0.049130	-1.255085
C	4.015583	-0.787336	1.146959
C	1.407807	0.528543	0.184931
C	-0.860582	1.555605	0.466228
C	-3.910686	-1.586849	0.756616
C	-3.868453	-0.828857	-1.656277
H	-2.514874	-2.211743	-0.741292
H	1.287934	-1.391949	-0.406468
H	3.033983	-2.557130	-1.659624
H	4.530099	-2.696601	-0.744007
H	2.997757	-3.077765	0.033055
H	4.013968	0.999000	-0.967936
H	3.606025	-0.158012	-2.239299
H	5.116112	-0.324563	-1.342568
H	3.522399	-1.424044	1.882901
H	5.066604	-1.077222	1.103563
H	3.965526	0.241991	1.495438
H	-4.476538	-0.707632	1.060586
H	-3.316604	-1.927654	1.604678
H	-4.624305	-2.375173	0.515423
H	-3.243821	-0.626461	-2.526462
H	-4.435879	0.070085	-1.420050
H	-4.579018	-1.607737	-1.934151
H	-3.356930	1.940903	1.400036
H	-3.330211	2.429222	-0.156658

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	C14	1.203882
O2	C15	1.199960
N3	C8	1.464545
N3	C14	1.344851
N3	H19	1.007778
N4	C14	1.419530
N4	C15	1.381467
N4	N6	1.371374
N5	C15	1.394705
N5	N7	1.374767
N5	C10	1.366466
N6	C10	1.284475
N7	H36	1.012927
N7	H35	1.012911
C8	C13	1.529450
C8	C12	1.529383
C8	C11	1.527619
C9	C16	1.528871
C9	C17	1.528812
C9	C10	1.490790
C9	H18	1.092923
C11	H20	1.092145
C11	H22	1.092087
C11	H21	1.089474
C12	H25	1.091148
C12	H24	1.090967
C12	H23	1.087900
C13	H27	1.091129
C13	H26	1.090980
C13	H28	1.087868
C16	H31	1.090358
C16	H30	1.090087
C16	H29	1.088857
C17	H34	1.090308
C17	H32	1.090115
C17	H33	1.088978

Total SCF energy

	Value	Units
Total Energy	-816.82098326	Eh
Nuclear Repulsion	1307.11508296	Eh
Electronic Energy	-2123.93606622	Eh
One Electron Energy	-3705.83250344	Eh
Two Electron Energy	1581.89643722	Eh
Potential Energy	-1630.18795612	Eh
Kinetic Energy	813.36697286	Eh
Virial Ratio	2.00424656
Dispersion correction	-0.015891687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.15019	-4.49820	-1.34801
y	-15.56751	13.91066	-1.65686
z	-4.73954	4.20675	-0.53280
μ [Debye]			5.59552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.82098326	Eh
Nuclear Repulsion	1307.11508296	Eh
Dispersion correction	-0.015891687	Eh

Report data

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