amicarbazone_CONF1_gas

Title:	amicarbazone_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402983
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_CONF1_gas
O	1.417229	-1.894201	0.003521
O	0.068797	2.140336	-0.006622
N	2.151236	0.268260	-0.003363
N	-0.112496	-0.206182	-0.002456
N	-1.918369	0.947925	-0.003511
N	-1.147306	-1.097514	-0.000328
N	-2.815661	1.989915	-0.004005
C	3.598899	0.036876	0.000394
C	-3.593278	-0.975033	0.000638
C	-2.220180	-0.395222	-0.001037
C	4.033393	-0.725546	-1.252023
C	4.240808	1.423407	-0.004906
C	4.028595	-0.713924	1.261464
C	1.228919	-0.707253	-0.000714
C	-0.550109	1.093152	-0.004500
C	-4.366828	-0.608948	1.267395
C	-4.370877	-0.608560	-1.263524
H	-3.425806	-2.054729	0.000220
H	1.828052	1.226880	-0.005623
H	3.614490	-1.729044	-1.276487
H	3.719391	-0.199376	-2.154557
H	5.120578	-0.814475	-1.276967
H	3.954133	2.000798	0.876460
H	3.957341	1.992414	-0.892714
H	5.326690	1.335196	-0.002486
H	3.609133	-1.716991	1.293748
H	5.115628	-0.803159	1.291302
H	3.711532	-0.179179	2.157868
H	-4.584978	0.457225	1.307768
H	-3.814755	-0.885333	2.165726
H	-5.317089	-1.143100	1.287359
H	-3.820682	-0.882194	-2.163862
H	-4.591610	0.457155	-1.301558
H	-5.319975	-1.144846	-1.281864
H	-2.654082	2.566947	0.812000
H	-2.659151	2.562033	-0.824448

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	1.201800
O2	C15	1.216406
N3	H19	1.011635
N3	C8	1.466043
N3	C14	1.342498
N4	C15	1.371050
N4	N6	1.365763
N4	C14	1.431946
N5	C10	1.376641
N5	C15	1.375946
N5	N7	1.375091
N6	C10	1.282292
N7	H36	1.012394
N7	H35	1.012392
C8	C12	1.527921
C8	C11	1.529255
C8	C13	1.529260
C9	C10	1.490497
C9	H18	1.092607
C9	C16	1.528748
C9	C17	1.528747
C11	H21	1.090880
C11	H22	1.091101
C11	H20	1.087698
C12	H25	1.089462
C12	H24	1.091937
C12	H23	1.091956
C13	H27	1.091098
C13	H26	1.087720
C13	H28	1.090881
C16	H30	1.090033
C16	H31	1.090281
C16	H29	1.089011
C17	H32	1.090045
C17	H34	1.090287
C17	H33	1.088999

Total SCF energy

	Value	Units
Total Energy	-816.82479619	Eh
Nuclear Repulsion	1308.69834542	Eh
Electronic Energy	-2125.52314160	Eh
One Electron Energy	-3708.94151042	Eh
Two Electron Energy	1583.41836882	Eh
Potential Energy	-1630.19143353	Eh
Kinetic Energy	813.36663734	Eh
Virial Ratio	2.00425166
Dispersion correction	-0.015956582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.67560	-4.62135	-0.94575
y	0.59228	0.70884	1.30113
z	0.02516	-0.02793	-0.00277
μ [Debye]			4.08857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.82479619	Eh
Final Single Point Energy	-816.84075277
Nuclear Repulsion	1308.69834542	Eh
Dispersion correction	-0.015956582	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License