propamocarb_CONF202_water

Title:	propamocarb_CONF202_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397900
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_CONF202_water
O	-2.066909	-0.032445	1.153964
O	-1.510165	1.918993	0.153060
N	2.735098	-1.020215	-0.067384
N	0.020395	0.679516	1.284708
C	1.592508	1.149862	-0.600968
C	1.808654	-0.316927	-0.939472
C	1.180666	1.425326	0.839668
C	4.057672	-0.431531	-0.109918
C	2.804069	-2.412780	-0.458708
C	-3.402037	-0.015164	0.634747
C	-3.540714	-0.918024	-0.573984
C	-1.206791	0.929818	0.799109
C	-2.754438	-0.480122	-1.799809
H	2.491217	1.735843	-0.809553
H	0.829372	1.531492	-1.283800
H	2.132033	-0.377744	-1.992959
H	0.846282	-0.835326	-0.894469
H	1.993299	1.177993	1.520604
H	0.993838	2.491729	0.970053
H	0.183824	-0.238842	1.667888
H	4.488454	-0.404861	-1.123109
H	4.737646	-1.004128	0.522232
H	4.049583	0.588586	0.274206
H	1.815480	-2.871055	-0.404009
H	3.459616	-2.964188	0.216700
H	3.181578	-2.558849	-1.482319
H	-3.715699	1.004584	0.405323
H	-4.030995	-0.379116	1.447609
H	-3.263385	-1.938576	-0.297332
H	-4.606169	-0.949802	-0.815862
H	-1.675841	-0.529301	-1.640134
H	-2.979054	-1.129791	-2.646130
H	-3.004999	0.539424	-2.094917

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	1.338535
O1	C10	1.432638
O2	C12	1.219788
N3	C8	1.448296
N3	C9	1.448147
N3	C6	1.453771
N4	C12	1.343296
N4	H20	1.008423
N4	C7	1.449318
C5	C6	1.520781
C5	H14	1.092959
C5	C7	1.523459
C5	H15	1.092830
C6	H17	1.094040
C6	H16	1.103679
C7	H18	1.088678
C7	H19	1.090468
C8	H22	1.090800
C8	H21	1.101290
C8	H23	1.090071
C9	H26	1.100740
C9	H24	1.091016
C9	H25	1.090857
C10	H27	1.091286
C10	C11	1.515064
C10	H28	1.090318
C11	H29	1.093149
C11	C13	1.520735
C11	H30	1.093028
C13	H31	1.091461
C13	H32	1.090313
C13	H33	1.090570

Solvation input


CPCM Dielectric	-0.02423469Eh
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	-615.05814390	Eh
Nuclear Repulsion	879.67261380	Eh
Electronic Energy	-1494.73075771	Eh
One Electron Energy	-2581.21603072	Eh
Two Electron Energy	1086.48527301	Eh
Potential Energy	-1227.26326547	Eh
Kinetic Energy	612.20512156	Eh
Virial Ratio	2.00466024
Dispersion correction	-0.013594403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.81412	-7.11909	0.69503
y	-7.18512	5.79886	-1.38626
z	-8.20038	8.17220	-0.02818
μ [Debye]			3.94231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.0581439	Eh
Final Single Point Energy	-615.07173831
CPCM Dielectric	-0.02423469	Eh
Nuclear Repulsion	879.6726138	Eh
Dispersion correction	-0.013594403	Eh

Report data

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