propamocarb_CONF165_water

Title:	propamocarb_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397907
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_CONF165_water
O	-2.135058	0.016429	1.003074
O	-1.454968	2.004076	0.174901
N	2.871506	-1.060700	-0.026810
N	-0.007839	0.586767	1.203722
C	1.684257	1.085530	-0.561755
C	1.951152	-0.369600	-0.916221
C	1.193306	1.320516	0.860819
C	4.179517	-0.438099	-0.026214
C	2.987597	-2.445800	-0.435075
C	-3.474515	0.233090	0.542429
C	-3.648119	-0.028780	-0.940830
C	-1.213095	0.947407	0.734614
C	-3.138671	-1.391464	-1.384565
H	2.577987	1.695078	-0.715601
H	0.944114	1.464003	-1.271094
H	2.308297	-0.404841	-1.960116
H	1.002965	-0.915245	-0.907864
H	1.958902	1.035956	1.580260
H	1.015352	2.384622	1.015712
H	0.100881	-0.361731	1.527748
H	4.634668	-0.384635	-1.027561
H	4.857893	-1.003020	0.614240
H	4.136031	0.575172	0.372490
H	3.391509	-2.567567	-1.451886
H	2.011198	-2.931745	-0.407958
H	3.643919	-2.987594	0.247347
H	-3.811592	1.236983	0.807898
H	-4.070163	-0.476166	1.117343
H	-4.720046	0.048184	-1.141228
H	-3.173467	0.758812	-1.528473
H	-3.585386	-2.196041	-0.797357
H	-3.385654	-1.572720	-2.430638
H	-2.054799	-1.472594	-1.290977

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	1.432927
O1	C12	1.337463
O2	C12	1.219972
N3	C8	1.448629
N3	C9	1.448675
N3	C6	1.454552
N4	C12	1.342671
N4	H20	1.008197
N4	C7	1.448696
C5	C6	1.521277
C5	H14	1.092690
C5	C7	1.523144
C5	H15	1.092802
C6	H17	1.094010
C6	H16	1.103862
C7	H18	1.088442
C7	H19	1.089945
C8	H21	1.101234
C8	H22	1.090647
C8	H23	1.089759
C9	H24	1.100853
C9	H25	1.090978
C9	H26	1.090871
C10	H27	1.091740
C10	H28	1.090122
C10	C11	1.516170
C11	H29	1.093211
C11	C13	1.520969
C11	H30	1.091293
C13	H31	1.091655
C13	H33	1.090926
C13	H32	1.090011

Solvation input


CPCM Dielectric	-0.02416229Eh
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	-615.05849397	Eh
Nuclear Repulsion	870.45480916	Eh
Electronic Energy	-1485.51330313	Eh
One Electron Energy	-2562.73561994	Eh
Two Electron Energy	1077.22231680	Eh
Potential Energy	-1227.26613171	Eh
Kinetic Energy	612.20763774	Eh
Virial Ratio	2.00465668
Dispersion correction	-0.012931896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.58551	-6.95286	0.63265
y	-7.99700	6.66524	-1.33176
z	-7.35851	7.28283	-0.07568
μ [Debye]			3.75255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05849397	Eh
Final Single Point Energy	-615.07142587
CPCM Dielectric	-0.02416229	Eh
Nuclear Repulsion	870.45480916	Eh
Dispersion correction	-0.012931896	Eh

Report data

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