propamocarb_CONF171_water

Title:	propamocarb_CONF171_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397906
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_CONF171_water
O	-1.966948	0.022010	0.879738
O	-1.007264	0.477040	-1.114397
N	3.425026	-1.080697	0.206722
N	-0.192746	1.332619	0.831228
C	2.273948	1.105680	0.584326
C	2.285468	-0.237407	-0.128315
C	1.018729	1.921311	0.301173
C	4.671422	-0.487230	-0.238676
C	3.259818	-2.376606	-0.422176
C	-3.028516	-0.708758	0.257391
C	-4.169077	0.189830	-0.177164
C	-1.044347	0.599365	0.098361
C	-5.318096	-0.632286	-0.741648
H	2.370783	0.958612	1.663772
H	3.125990	1.714995	0.274250
H	2.227220	-0.064131	-1.217434
H	1.385148	-0.794593	0.142422
H	1.132415	2.912107	0.741757
H	0.893909	2.074283	-0.770039
H	-0.277565	1.285534	1.835632
H	5.496566	-1.172903	-0.046250
H	4.889292	0.431861	0.303622
H	4.677755	-0.252536	-1.313894
H	4.088012	-3.034008	-0.155907
H	3.216019	-2.325686	-1.520652
H	2.339943	-2.850602	-0.077201
H	-3.369983	-1.405434	1.023275
H	-2.651026	-1.300516	-0.578681
H	-4.516555	0.771716	0.679643
H	-3.821687	0.903018	-0.927946
H	-5.689704	-1.353135	-0.011630
H	-6.153301	0.008078	-1.024097
H	-5.014075	-1.187336	-1.630319

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	1.431176
O1	C12	1.339806
O2	C12	1.219476
N3	C9	1.449892
N3	C8	1.450547
N3	C6	1.456702
N4	C7	1.447477
N4	C12	1.341633
N4	H20	1.009078
C5	C7	1.523484
C5	H14	1.093714
C5	C6	1.520484
C5	H15	1.092423
C6	H16	1.104354
C6	H17	1.092854
C7	H18	1.090282
C7	H19	1.089255
C8	H23	1.100552
C8	H21	1.089971
C8	H22	1.089166
C9	H26	1.090802
C9	H24	1.090404
C9	H25	1.100527
C10	C11	1.515644
C10	H27	1.090200
C10	H28	1.091647
C11	H30	1.092241
C11	H29	1.092452
C11	C13	1.521434
C13	H31	1.091165
C13	H33	1.090984
C13	H32	1.089684

Solvation input


CPCM Dielectric	-0.02659281Eh
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	-615.06061535	Eh
Nuclear Repulsion	845.37566522	Eh
Electronic Energy	-1460.43628056	Eh
One Electron Energy	-2512.74825778	Eh
Two Electron Energy	1052.31197722	Eh
Potential Energy	-1227.26664722	Eh
Kinetic Energy	612.20603188	Eh
Virial Ratio	2.00466278
Dispersion correction	-0.011642895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.90770	-3.80835	0.09935
y	-4.31010	4.59147	0.28137
z	-2.70057	3.72832	1.02776
μ [Debye]			2.72023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06061535	Eh
Final Single Point Energy	-615.07225824
CPCM Dielectric	-0.02659281	Eh
Nuclear Repulsion	845.37566522	Eh
Dispersion correction	-0.011642895	Eh

Report data

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