propamocarb_CONF32_gas

Title:	propamocarb_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398019
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_CONF32_gas
O	-1.730072	0.222391	0.445569
O	-1.251258	2.300000	-0.286339
N	2.228471	-1.086082	0.130009
N	0.302228	1.015354	0.783310
C	2.331925	1.307291	-0.615979
C	3.080898	0.031878	-0.244912
C	1.443660	1.849409	0.500749
C	1.476476	-1.606098	-0.991829
C	2.992443	-2.134296	0.769236
C	-3.065075	0.349929	-0.027014
C	-3.763726	-0.976642	0.185862
C	-0.916179	1.275919	0.258538
C	-3.135731	-2.129921	-0.584451
H	3.083856	2.063078	-0.859795
H	1.738455	1.177768	-1.524643
H	3.721750	0.257484	0.613251
H	3.760766	-0.245460	-1.069668
H	2.034712	1.958197	1.415121
H	1.081909	2.842762	0.240834
H	0.520573	0.062187	1.037183
H	2.119067	-1.984827	-1.802131
H	0.823462	-0.842192	-1.411753
H	0.837545	-2.426113	-0.661438
H	3.759658	-2.577163	0.114960
H	2.328039	-2.937027	1.091315
H	3.494553	-1.746009	1.656130
H	-3.070025	0.618446	-1.087569
H	-3.581802	1.149025	0.511561
H	-3.794181	-1.208759	1.253499
H	-4.803472	-0.847917	-0.126497
H	-3.112907	-1.923107	-1.655926
H	-2.112325	-2.317194	-0.261389
H	-3.701355	-3.050273	-0.440167

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	C12	1.344367
O1	C10	1.421912
O2	C12	1.207440
N3	C6	1.455002
N3	C9	1.446035
N3	C8	1.447216
N4	H20	1.010274
N4	C12	1.351960
N4	C7	1.441650
C5	C6	1.524903
C5	H14	1.093645
C5	H15	1.093002
C5	C7	1.526430
C6	H16	1.094547
C6	H17	1.104246
C7	H19	1.088655
C7	H18	1.094191
C8	H23	1.090787
C8	H21	1.101339
C8	H22	1.089181
C9	H26	1.090625
C9	H25	1.090662
C9	H24	1.101284
C10	H27	1.094031
C10	H28	1.093446
C10	C11	1.514338
C11	H29	1.093003
C11	H30	1.093257
C11	C13	1.522436
C13	H32	1.089404
C13	H31	1.091491
C13	H33	1.089861

Total SCF energy

	Value	Units
Total Energy	-615.04733096	Eh
Nuclear Repulsion	880.60553462	Eh
Electronic Energy	-1495.65286558	Eh
One Electron Energy	-2582.72497788	Eh
Two Electron Energy	1087.07211230	Eh
Potential Energy	-1227.29022298	Eh
Kinetic Energy	612.24289202	Eh
Virial Ratio	2.00458060
Dispersion correction	-0.013225326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.95489	-4.22944	0.72546
y	-11.48730	10.40604	-1.08126
z	-3.11026	3.16267	0.05241
μ [Debye]			3.31230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04733096	Eh
Final Single Point Energy	-615.06055629
Nuclear Repulsion	880.60553462	Eh
Dispersion correction	-0.013225326	Eh

Report data

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