propamocarb_CONF429_water

Title:	propamocarb_CONF429_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397867
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_CONF429_water
O	-2.619867	0.989916	-0.667910
O	-1.245780	1.173128	1.115160
N	3.777968	-1.270248	-0.033435
N	-0.446234	1.191227	-1.010560
C	1.572131	-0.155112	-0.448136
C	3.032276	-0.020497	-0.042548
C	0.956210	1.222905	-0.658100
C	3.272814	-2.176469	0.979049
C	5.176408	-0.990612	0.227286
C	-3.772970	0.893596	0.177530
C	-3.981012	-0.495326	0.745897
C	-1.418875	1.110165	-0.091300
C	-4.061901	-1.583815	-0.312853
H	1.493068	-0.729179	-1.374817
H	1.000653	-0.689686	0.314515
H	3.084124	0.480169	0.940120
H	3.526395	0.651613	-0.750338
H	1.082523	1.835379	0.235035
H	1.479561	1.741254	-1.461693
H	-0.684925	1.039207	-1.978221
H	3.873008	-3.086637	0.994315
H	2.246775	-2.473791	0.765630
H	3.294515	-1.746823	1.992495
H	5.579030	-0.325083	-0.537363
H	5.757881	-1.912838	0.199535
H	5.351100	-0.517349	1.205720
H	-4.605704	1.156575	-0.474944
H	-3.726811	1.641804	0.970549
H	-3.202131	-0.733158	1.472751
H	-4.918355	-0.457784	1.306968
H	-4.313829	-2.543110	0.139200
H	-4.828661	-1.359590	-1.056620
H	-3.115841	-1.714738	-0.838840

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	1.337655
O1	C10	1.433071
O2	C12	1.220439
N3	C9	1.449761
N3	C8	1.449669
N3	C6	1.455341
N4	C7	1.446403
N4	H20	1.008192
N4	C12	1.340761
C5	H15	1.092700
C5	C6	1.521396
C5	H14	1.092951
C5	C7	1.523934
C6	H16	1.104079
C6	H17	1.094007
C7	H19	1.090112
C7	H18	1.090307
C8	H22	1.089359
C8	H23	1.100972
C8	H21	1.090354
C9	H26	1.100831
C9	H25	1.090588
C9	H24	1.090744
C10	C11	1.515067
C10	H27	1.090104
C10	H28	1.091249
C11	H29	1.091575
C11	H30	1.093079
C11	C13	1.520626
C13	H33	1.090336
C13	H32	1.091507
C13	H31	1.089985

Solvation input


CPCM Dielectric	-0.02694655Eh
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	-615.06034180	Eh
Nuclear Repulsion	836.73096606	Eh
Electronic Energy	-1451.79130787	Eh
One Electron Energy	-2495.38732168	Eh
Two Electron Energy	1043.59601381	Eh
Potential Energy	-1227.26924425	Eh
Kinetic Energy	612.20890245	Eh
Virial Ratio	2.00465762
Dispersion correction	-0.011397665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.55926	-7.56102	-0.00176
y	-8.84133	8.74713	-0.09420
z	1.78334	-2.82820	-1.04486
μ [Debye]			2.66660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.0603418	Eh
Final Single Point Energy	-615.07173947
CPCM Dielectric	-0.02694655	Eh
Nuclear Repulsion	836.73096606	Eh
Dispersion correction	-0.011397665	Eh

Report data

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