amicarbazone_CONF11_water

Title:	amicarbazone_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402974
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_water
O	1.986342	1.578797	-0.067221
O	-0.536077	2.941020	-0.105903
N	1.783027	-0.695813	0.014063
N	-0.080770	0.629268	-0.029226
N	-2.127761	1.256622	-0.043967
N	-0.846301	-0.507790	0.011169
N	-3.280573	2.003890	-0.067879
C	3.197351	-1.093977	0.030795
C	-3.258198	-1.005494	0.034855
C	-2.068251	-0.108499	0.002182
C	3.904475	-0.547278	1.269389
C	3.193343	-2.618846	0.084502
C	3.909411	-0.636272	-1.240536
C	1.328890	0.555333	-0.029866
C	-0.847244	1.768662	-0.065822
C	-3.275549	-1.908011	-1.196855
C	-3.274553	-1.819529	1.326882
H	-4.142887	-0.367736	0.013046
H	1.093354	-1.432334	0.046948
H	4.929440	-0.919231	1.303388
H	3.950133	0.540702	1.270702
H	3.403321	-0.870325	2.182845
H	2.694869	-3.048049	-0.786809
H	2.689122	-2.985924	0.980523
H	4.214932	-2.997215	0.101358
H	3.954195	0.448744	-1.319555
H	4.934768	-1.008436	-1.243393
H	3.412466	-1.024223	-2.130737
H	-2.413223	-2.574771	-1.211264
H	-3.271152	-1.329397	-2.120757
H	-4.175070	-2.523314	-1.194023
H	-3.275559	-1.177432	2.207868
H	-2.409344	-2.479724	1.389986
H	-4.171503	-2.437500	1.364983
H	-3.287487	2.633850	0.723637
H	-3.304631	2.554369	-0.916087

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	1.217012
O2	C15	1.213612
N3	C14	1.331742
N3	H19	1.009551
N3	C8	1.469397
N4	C14	1.411598
N4	N6	1.371339
N4	C15	1.373696
N5	C10	1.367197
N5	C15	1.379270
N5	N7	1.374029
N6	C10	1.285564
N7	H36	1.011466
N7	H35	1.011630
C8	C12	1.525820
C8	C11	1.527422
C8	C13	1.527353
C9	C17	1.527172
C9	C16	1.527072
C9	C10	1.490517
C9	H18	1.090819
C11	H20	1.090898
C11	H21	1.088938
C11	H22	1.090833
C12	H25	1.089537
C12	H24	1.091714
C12	H23	1.091730
C13	H26	1.088811
C13	H28	1.090834
C13	H27	1.090812
C16	H30	1.090141
C16	H31	1.089837
C16	H29	1.090130
C17	H33	1.090150
C17	H32	1.090149
C17	H34	1.089890

Solvation input


CPCM Dielectric	-0.04589186Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-816.84231191	Eh
Nuclear Repulsion	1310.29002857	Eh
Electronic Energy	-2127.13234047	Eh
One Electron Energy	-3712.42523164	Eh
Two Electron Energy	1585.29289117	Eh
Potential Energy	-1630.17961480	Eh
Kinetic Energy	813.33730290	Eh
Virial Ratio	2.00430942
Dispersion correction	-0.015578495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.66837	-6.75741	-2.08904
y	-19.59764	16.83139	-2.76626
z	0.70266	-0.60587	0.09680
μ [Debye]			8.81444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.84231191	Eh
Final Single Point Energy	-816.8578904
CPCM Dielectric	-0.04589186	Eh
Nuclear Repulsion	1310.29002857	Eh
Dispersion correction	-0.015578495	Eh

Report data

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