amicarbazone_CONF11_octanol

Title:	amicarbazone_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402979
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19N5O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
amicarbazone_CONF11_octanol
O	1.994732	1.583220	-0.063409
O	-0.544266	2.953372	-0.109015
N	1.779934	-0.690095	0.014523
N	-0.078240	0.642882	-0.028955
N	-2.128071	1.263728	-0.045309
N	-0.841724	-0.495260	0.012086
N	-3.283422	2.004683	-0.068998
C	3.190790	-1.096254	0.031002
C	-3.249682	-1.005989	0.035740
C	-2.064376	-0.100195	0.002552
C	3.899497	-0.553906	1.271263
C	3.177412	-2.621859	0.083623
C	3.904064	-0.641073	-1.241222
C	1.332463	0.566511	-0.028266
C	-0.846902	1.782600	-0.067716
C	-3.260094	-1.910193	-1.195314
C	-3.258718	-1.822497	1.326711
H	-4.139299	-0.374034	0.014489
H	1.084128	-1.421109	0.044429
H	4.921898	-0.933048	1.312649
H	3.952682	0.533949	1.271179
H	3.390146	-0.870252	2.183141
H	2.675648	-3.048177	-0.787850
H	2.671000	-2.987375	0.979658
H	4.195887	-3.009533	0.099885
H	3.955922	0.444060	-1.317375
H	4.927030	-1.020554	-1.251716
H	3.398802	-1.021245	-2.130698
H	-2.386387	-2.562818	-1.214941
H	-3.271094	-1.334434	-2.121426
H	-4.149586	-2.540902	-1.188261
H	-3.274665	-1.183683	2.210451
H	-2.382334	-2.468420	1.393357
H	-4.145697	-2.455907	1.361527
H	-3.296377	2.636680	0.720901
H	-3.317797	2.551270	-0.919479

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	1.213891
O2	C15	1.209959
N3	C14	1.334586
N3	H19	1.009664
N3	C8	1.468248
N4	C14	1.412769
N4	N6	1.371116
N4	C15	1.375246
N5	C10	1.366248
N5	C15	1.382434
N5	N7	1.372739
N6	C10	1.284930
N7	H36	1.011562
N7	H35	1.011696
C8	C12	1.526571
C8	C11	1.527958
C8	C13	1.527908
C9	C17	1.527538
C9	C16	1.527477
C9	C10	1.492151
C9	H18	1.091438
C11	H20	1.091222
C11	H21	1.089154
C11	H22	1.091345
C12	H25	1.089884
C12	H24	1.092215
C12	H23	1.092236
C13	H26	1.089037
C13	H28	1.091324
C13	H27	1.091135
C16	H29	1.090719
C16	H30	1.090552
C16	H31	1.090431
C17	H33	1.090737
C17	H32	1.090566
C17	H34	1.090483

Solvation input


CPCM Dielectric	-0.03632412Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-816.84717743	Eh
Nuclear Repulsion	1310.35431223	Eh
Electronic Energy	-2127.20148965	Eh
One Electron Energy	-3712.52828774	Eh
Two Electron Energy	1585.32679809	Eh
Potential Energy	-1630.17956430	Eh
Kinetic Energy	813.33238687	Eh
Virial Ratio	2.00432147
Dispersion correction	-0.015602038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.64042	-6.63890	-1.99848
y	-19.72654	17.18677	-2.53977
z	0.69779	-0.61533	0.08245
μ [Debye]			8.21718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.84717743	Eh
Final Single Point Energy	-816.86277947
CPCM Dielectric	-0.03632412	Eh
Nuclear Repulsion	1310.35431223	Eh
Dispersion correction	-0.015602038	Eh

Report data

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