amicarbazone_CONF5_octanol

Title:	amicarbazone_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402978
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_CONF5_octanol
O	1.260341	-1.619599	-0.910692
O	0.135287	2.007381	0.989146
N	2.122428	0.260371	0.047859
N	-0.162253	-0.029570	-0.139424
N	-1.912317	1.057230	0.444276
N	-1.238076	-0.759125	-0.570377
N	-2.785739	1.998333	0.932454
C	3.557319	-0.050315	-0.026547
C	-3.689985	-0.500781	-0.427115
C	-2.274798	-0.092142	-0.211932
C	3.891214	-1.280926	0.815450
C	4.002576	-0.248369	-1.474404
C	4.270418	1.168075	0.554752
C	1.141732	-0.540937	-0.371725
C	-0.545474	1.124017	0.496304
C	-3.804496	-1.530999	-1.543255
C	-4.285941	-1.025098	0.882983
H	-4.245960	0.395651	-0.715468
H	1.862045	1.129962	0.494199
H	3.559458	-1.151183	1.846822
H	3.430610	-2.185312	0.420866
H	4.970231	-1.441913	0.831482
H	3.732679	0.612194	-2.088712
H	3.564566	-1.138033	-1.923086
H	5.087186	-0.358334	-1.516645
H	3.978258	1.348403	1.591685
H	5.349491	1.016286	0.539314
H	4.055863	2.070635	-0.021299
H	-3.403815	-1.155902	-2.484338
H	-4.852885	-1.778061	-1.706673
H	-3.279637	-2.453598	-1.298108
H	-4.224346	-0.287621	1.683488
H	-3.770974	-1.928744	1.212446
H	-5.338927	-1.270063	0.742079
H	-2.638786	2.114941	1.927602
H	-2.620507	2.885946	0.474013

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	1.211637
O2	C15	1.219287
N3	H19	1.011537
N3	C8	1.470025
N3	C14	1.334133
N4	C15	1.371777
N4	N6	1.369440
N4	C14	1.419802
N5	C10	1.372245
N5	C15	1.369462
N5	N7	1.373630
N6	C10	1.283800
N7	H36	1.012584
N7	H35	1.012676
C8	C12	1.527668
C8	C13	1.526726
C8	C11	1.528021
C9	C17	1.531806
C9	C16	1.523230
C9	H18	1.093547
C9	C10	1.488638
C11	H21	1.088929
C11	H22	1.091078
C11	H20	1.091157
C12	H23	1.091232
C12	H24	1.088426
C12	H25	1.090988
C13	H27	1.089806
C13	H26	1.092294
C13	H28	1.092009
C16	H29	1.089440
C16	H30	1.089433
C16	H31	1.089386
C17	H32	1.090172
C17	H33	1.091015
C17	H34	1.090248

Solvation input


CPCM Dielectric	-0.03229318Eh
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	-816.85023150	Eh
Nuclear Repulsion	1309.66186976	Eh
Electronic Energy	-2126.51210126	Eh
One Electron Energy	-3711.24315351	Eh
Two Electron Energy	1584.73105225	Eh
Potential Energy	-1630.17603419	Eh
Kinetic Energy	813.32580269	Eh
Virial Ratio	2.00433335
Dispersion correction	-0.015693856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.95989	-6.09259	-1.13270
y	-3.49990	5.28008	1.78018
z	0.34049	0.59904	0.93953
μ [Debye]			5.87082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.8502315	Eh
Final Single Point Energy	-816.86592535
CPCM Dielectric	-0.03229318	Eh
Nuclear Repulsion	1309.66186976	Eh
Dispersion correction	-0.015693856	Eh

Report data

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