propamocarb_CONF472_water

Title:	propamocarb_CONF472_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397862
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_CONF472_water
O	-2.193668	0.583705	-0.935411
O	-1.511683	1.795071	0.844654
N	3.464726	-1.114764	0.322818
N	-0.103136	1.297281	-0.868448
C	1.906451	0.835132	0.540299
C	2.486238	-0.263266	-0.339039
C	1.093814	1.842885	-0.263257
C	4.040420	-2.020775	-0.651932
C	2.857382	-1.883264	1.392051
C	-3.520830	0.474427	-0.404389
C	-3.655808	-0.612354	0.642783
C	-1.280491	1.256305	-0.225454
C	-3.259678	-1.993787	0.145981
H	1.280018	0.424375	1.335953
H	2.720050	1.380541	1.025275
H	2.986335	0.210734	-1.189078
H	1.667332	-0.869339	-0.764135
H	0.811506	2.682314	0.369836
H	1.708970	2.255593	-1.064429
H	0.004396	0.730356	-1.695715
H	3.299406	-2.689818	-1.116093
H	4.801137	-2.646531	-0.183334
H	4.524459	-1.458861	-1.451818
H	3.600784	-2.541312	1.843324
H	2.019995	-2.511725	1.051378
H	2.484672	-1.233570	2.183053
H	-4.138384	0.236292	-1.270796
H	-3.855731	1.438054	-0.016742
H	-3.085462	-0.353553	1.537085
H	-4.706464	-0.618168	0.945103
H	-3.845369	-2.284928	-0.728033
H	-2.205336	-2.043035	-0.128884
H	-3.426942	-2.744716	0.918446

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	1.433627
O1	C12	1.338029
O2	C12	1.220184
N3	C6	1.456208
N3	C8	1.449971
N3	C9	1.450075
N4	C7	1.447974
N4	C12	1.342120
N4	H20	1.008632
C5	C7	1.523695
C5	C6	1.521797
C5	H15	1.092985
C5	H14	1.092797
C6	H16	1.094230
C6	H17	1.103919
C7	H19	1.091156
C7	H18	1.088644
C8	H23	1.090806
C8	H21	1.100984
C8	H22	1.090800
C9	H25	1.101017
C9	H24	1.090560
C9	H26	1.089357
C10	H28	1.091332
C10	C11	1.515217
C10	H27	1.090295
C11	H30	1.093302
C11	H29	1.091810
C11	C13	1.520555
C13	H32	1.090694
C13	H31	1.091649
C13	H33	1.090217

Solvation input


CPCM Dielectric	-0.02714220Eh
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	-615.05955124	Eh
Nuclear Repulsion	852.86536238	Eh
Electronic Energy	-1467.92491361	Eh
One Electron Energy	-2527.41008577	Eh
Two Electron Energy	1059.48517216	Eh
Potential Energy	-1227.26175359	Eh
Kinetic Energy	612.20220236	Eh
Virial Ratio	2.00466733
Dispersion correction	-0.011840108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.94658	-5.79196	0.15462
y	-11.76727	10.76405	-1.00322
z	1.24020	-2.50644	-1.26625
μ [Debye]			4.12503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05955124	Eh
Final Single Point Energy	-615.07139135
CPCM Dielectric	-0.0271422	Eh
Nuclear Repulsion	852.86536238	Eh
Dispersion correction	-0.011840108	Eh

Report data

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