propamocarb_CONF337_water

Title:	propamocarb_CONF337_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397885
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_CONF337_water
O	-2.178638	0.937412	0.921613
O	-1.446423	1.420278	-1.164523
N	3.048694	-1.496109	0.267005
N	-0.090581	1.602928	0.648153
C	1.827324	0.576599	-0.577560
C	2.327830	-0.273914	0.589368
C	1.128342	1.842926	-0.098440
C	2.224444	-2.450438	-0.445196
C	4.276490	-1.240675	-0.457301
C	-3.474086	0.534818	0.458811
C	-3.608929	-0.973893	0.445678
C	-1.250475	1.316239	0.034713
C	-2.667465	-1.685510	-0.514069
H	2.665085	0.884770	-1.208712
H	1.146567	0.007163	-1.216458
H	1.481071	-0.552554	1.223147
H	2.981708	0.344915	1.212357
H	1.796210	2.412276	0.549309
H	0.900368	2.490303	-0.944298
H	-0.000249	1.347589	1.619758
H	2.738914	-3.410733	-0.512197
H	1.967352	-2.150494	-1.470421
H	1.290536	-2.617843	0.094118
H	4.865100	-2.157143	-0.527723
H	4.881595	-0.505722	0.075772
H	4.131422	-0.872333	-1.482187
H	-3.682148	0.956458	-0.525148
H	-4.184850	0.970268	1.161475
H	-3.473380	-1.360914	1.458848
H	-4.645161	-1.190938	0.173921
H	-1.619921	-1.562309	-0.232321
H	-2.869402	-2.756989	-0.520300
H	-2.786169	-1.323277	-1.536311

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	1.338502
O1	C10	1.433336
O2	C12	1.219585
N3	C9	1.448223
N3	C8	1.448227
N3	C6	1.455103
N4	C7	1.449405
N4	C12	1.343076
N4	H20	1.008650
C5	C7	1.523718
C5	H14	1.093236
C5	H15	1.093562
C5	C6	1.528267
C6	H16	1.093763
C6	H17	1.094816
C7	H18	1.090773
C7	H19	1.089286
C8	H23	1.091361
C8	H22	1.098703
C8	H21	1.091483
C9	H26	1.098686
C9	H24	1.091483
C9	H25	1.091089
C10	C11	1.514782
C10	H28	1.090201
C10	H27	1.090525
C11	H30	1.093040
C11	H29	1.093011
C11	C13	1.521140
C13	H31	1.091746
C13	H33	1.091001
C13	H32	1.090360

Solvation input


CPCM Dielectric	-0.02713237Eh
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	-615.05809942	Eh
Nuclear Repulsion	867.95367610	Eh
Electronic Energy	-1483.01177552	Eh
One Electron Energy	-2557.64676733	Eh
Two Electron Energy	1074.63499181	Eh
Potential Energy	-1227.26141438	Eh
Kinetic Energy	612.20331496	Eh
Virial Ratio	2.00466313
Dispersion correction	-0.013108291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.02922	-6.72420	0.30501
y	-10.30997	10.08132	-0.22865
z	-2.39778	3.36982	0.97204
μ [Debye]			2.65394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05809942	Eh
Final Single Point Energy	-615.07120771
CPCM Dielectric	-0.02713237	Eh
Nuclear Repulsion	867.9536761	Eh
Dispersion correction	-0.013108291	Eh

Report data

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