propamocarb_CONF160_water

Title:	propamocarb_CONF160_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397908
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_CONF160_water
O	-2.007660	0.776256	-1.003081
O	-1.126490	1.352003	0.994837
N	2.872919	-1.433073	0.001559
N	-0.001667	1.698823	-0.953999
C	2.324745	0.945433	-0.526786
C	1.965802	-0.318826	0.238742
C	1.282790	2.047682	-0.383570
C	2.361060	-2.618233	0.660693
C	4.205650	-1.149842	0.497397
C	-3.204665	0.299911	-0.379187
C	-3.052392	-1.087263	0.213472
C	-1.042220	1.274085	-0.219644
C	-4.378096	-1.569608	0.783229
H	3.273768	1.356770	-0.175033
H	2.457318	0.714280	-1.587655
H	0.969646	-0.651262	-0.065418
H	1.896878	-0.080099	1.314835
H	1.140109	2.309518	0.663660
H	1.646225	2.947892	-0.880225
H	-0.018836	1.504560	-1.944614
H	2.290119	-2.511530	1.754043
H	3.005937	-3.473455	0.455236
H	1.365145	-2.859693	0.286917
H	4.853380	-2.011212	0.331729
H	4.226649	-0.920468	1.573867
H	4.654406	-0.309361	-0.030288
H	-3.942385	0.282783	-1.181759
H	-3.553985	1.012901	0.371176
H	-2.707545	-1.776964	-0.560749
H	-2.294729	-1.084711	0.999062
H	-4.279633	-2.566994	1.210536
H	-4.736541	-0.907574	1.573090
H	-5.150929	-1.615064	0.014199

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	1.431422
O1	C12	1.339284
O2	C12	1.219892
N3	C6	1.456250
N3	C9	1.449913
N3	C8	1.449504
N4	H20	1.009629
N4	C12	1.342546
N4	C7	1.448075
C5	C6	1.520929
C5	C7	1.523527
C5	H15	1.093824
C5	H14	1.092508
C6	H17	1.104408
C6	H16	1.093322
C7	H18	1.088856
C7	H19	1.090472
C8	H21	1.100833
C8	H22	1.090634
C8	H23	1.090806
C9	H25	1.100837
C9	H24	1.090394
C9	H26	1.089147
C10	H27	1.090250
C10	H28	1.092439
C10	C11	1.516141
C11	C13	1.521437
C11	H29	1.092715
C11	H30	1.091426
C13	H31	1.089525
C13	H32	1.091170
C13	H33	1.091212

Solvation input


CPCM Dielectric	-0.02637618Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-615.06028297	Eh
Nuclear Repulsion	856.95723750	Eh
Electronic Energy	-1472.01752047	Eh
One Electron Energy	-2535.81452784	Eh
Two Electron Energy	1063.79700737	Eh
Potential Energy	-1227.26351564	Eh
Kinetic Energy	612.20323267	Eh
Virial Ratio	2.00466683
Dispersion correction	-0.012004691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.67283	-4.32335	0.34948
y	-10.03922	9.82574	-0.21348
z	3.73205	-4.71817	-0.98612
μ [Debye]			2.71407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06028297	Eh
Final Single Point Energy	-615.07228766
CPCM Dielectric	-0.02637618	Eh
Nuclear Repulsion	856.9572375	Eh
Dispersion correction	-0.012004691	Eh

Report data

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