propamocarb_CONF266_water

Title:	propamocarb_CONF266_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397890
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_CONF266_water
O	-2.354237	0.850173	0.930293
O	-1.434223	0.876889	-1.132350
N	4.163986	-0.926677	-0.429884
N	-0.196723	1.280937	0.733162
C	1.882903	0.039783	0.177490
C	3.231561	0.185948	-0.526304
C	1.096469	1.339621	0.086493
C	3.626063	-2.146596	-0.994465
C	4.618601	-1.149132	0.926928
C	-3.658617	0.607250	0.391416
C	-3.900215	-0.849400	0.051500
C	-1.328549	0.983296	0.078973
C	-5.330150	-1.052450	-0.427054
H	1.297160	-0.766896	-0.272814
H	2.023239	-0.216791	1.231875
H	3.737424	1.074798	-0.136321
H	3.049946	0.382769	-1.587459
H	1.665926	2.148359	0.549424
H	0.951714	1.624920	-0.955647
H	-0.209673	1.254241	1.741596
H	3.279956	-1.969342	-2.014015
H	2.788569	-2.576499	-0.427412
H	4.405606	-2.909208	-1.042393
H	5.023824	-0.225961	1.344046
H	5.421262	-1.888821	0.932377
H	3.841436	-1.512709	1.613693
H	-3.839465	1.248124	-0.474352
H	-4.341983	0.924520	1.179945
H	-3.204434	-1.180136	-0.721877
H	-3.713097	-1.465262	0.934602
H	-5.538625	-0.463917	-1.322149
H	-5.515598	-2.097993	-0.672064
H	-6.053034	-0.759816	0.336454

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	1.339591
O1	C10	1.432064
O2	C12	1.220571
N3	C8	1.447866
N3	C9	1.448137
N3	C6	1.454870
N4	C7	1.447056
N4	C12	1.340740
N4	H20	1.008870
C5	C7	1.521952
C5	H14	1.093892
C5	H15	1.094190
C5	C6	1.528257
C6	H16	1.094549
C6	H17	1.094428
C7	H18	1.092082
C7	H19	1.090140
C8	H22	1.098982
C8	H21	1.091188
C8	H23	1.091587
C9	H25	1.091528
C9	H26	1.099009
C9	H24	1.091072
C10	C11	1.515171
C10	H28	1.090609
C10	H27	1.092236
C11	H30	1.092780
C11	C13	1.521498
C11	H29	1.091609
C13	H31	1.091342
C13	H32	1.089762
C13	H33	1.091394

Solvation input


CPCM Dielectric	-0.02713439Eh
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	-615.05866245	Eh
Nuclear Repulsion	828.30035307	Eh
Electronic Energy	-1443.35901551	Eh
One Electron Energy	-2478.35329218	Eh
Two Electron Energy	1034.99427667	Eh
Potential Energy	-1227.25660183	Eh
Kinetic Energy	612.19793938	Eh
Virial Ratio	2.00467287
Dispersion correction	-0.011262062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.43007	-4.46129	-0.03122
y	-8.63068	8.47860	-0.15208
z	0.37813	1.28621	1.66434
μ [Debye]			4.24878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05866245	Eh
Final Single Point Energy	-615.06992451
CPCM Dielectric	-0.02713439	Eh
Nuclear Repulsion	828.30035307	Eh
Dispersion correction	-0.011262062	Eh

Report data

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