propamocarb_CONF94_gas

Title:	propamocarb_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398008
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H20N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
propamocarb_CONF94_gas
O	-1.656653	-0.375347	0.820025
O	-1.700180	1.819018	0.262950
N	2.495148	-1.123627	-0.228339
N	0.210255	0.595210	0.155264
C	2.501208	1.378532	-0.210550
C	3.022288	0.089456	-0.838680
C	1.017397	1.632719	-0.438232
C	3.047311	-1.362561	1.088119
C	2.681188	-2.273920	-1.085209
C	-3.056531	-0.396075	1.070500
C	-3.812919	-1.073675	-0.057881
C	-1.103732	0.776618	0.393171
C	-3.716188	-0.354636	-1.396071
H	2.723530	1.413523	0.858776
H	3.055147	2.208273	-0.656285
H	4.125476	0.091451	-0.824018
H	2.731761	0.084904	-1.893679
H	0.739634	2.593467	-0.004433
H	0.828396	1.715116	-1.516727
H	0.604716	-0.338478	0.143044
H	2.601282	-2.259416	1.518483
H	2.819858	-0.537213	1.761266
H	4.139768	-1.499422	1.076209
H	2.232456	-3.155602	-0.626663
H	3.739308	-2.501688	-1.285810
H	2.185579	-2.111780	-2.042828
H	-3.432099	0.615584	1.232390
H	-3.189048	-0.957314	1.997696
H	-3.465074	-2.105034	-0.161876
H	-4.860448	-1.137215	0.251131
H	-4.035745	0.684146	-1.316814
H	-2.697039	-0.354792	-1.782088
H	-4.342955	-0.844401	-2.141459

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	C10	1.422261
O1	C12	1.347201
O2	C12	1.208017
N3	C8	1.447424
N3	C9	1.446379
N3	C6	1.456696
N4	C12	1.347617
N4	H20	1.013668
N4	C7	1.442269
C5	H15	1.092702
C5	H14	1.092753
C5	C7	1.522546
C5	C6	1.525709
C6	H16	1.103287
C6	H17	1.094280
C7	H19	1.098026
C7	H18	1.090124
C8	H22	1.089064
C8	H23	1.101061
C8	H21	1.090185
C9	H25	1.100789
C9	H26	1.090391
C9	H24	1.090407
C10	H28	1.091899
C10	C11	1.518061
C10	H27	1.091198
C11	C13	1.522211
C11	H30	1.094003
C11	H29	1.093395
C13	H31	1.089709
C13	H33	1.090096
C13	H32	1.089804

Total SCF energy

	Value	Units
Total Energy	-615.04689465	Eh
Nuclear Repulsion	872.24518028	Eh
Electronic Energy	-1487.29207493	Eh
One Electron Energy	-2566.15293501	Eh
Two Electron Energy	1078.86086008	Eh
Potential Energy	-1227.29224878	Eh
Kinetic Energy	612.24535413	Eh
Virial Ratio	2.00457585
Dispersion correction	-0.012679163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.29616	-5.20690	1.08926
y	-6.68110	5.72192	-0.95919
z	-4.37739	4.20265	-0.17474
μ [Debye]			3.71577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04689465	Eh
Final Single Point Energy	-615.05957381
Nuclear Repulsion	872.24518028	Eh
Dispersion correction	-0.012679163	Eh

Report data

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