propamocarb_CONF386_octanol

Title:	propamocarb_CONF386_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397962
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_CONF386_octanol
O	-2.032367	-0.545783	-0.463571
O	-1.506610	1.135164	0.951929
N	4.082448	-0.571776	0.230840
N	-0.129414	0.532227	-0.752981
C	2.081625	0.914701	0.336543
C	2.840626	-0.173457	-0.410080
C	0.927135	1.481806	-0.481330
C	4.844536	-1.436755	-0.642722
C	3.862251	-1.218228	1.506448
C	-3.317024	-0.713037	0.140492
C	-4.357004	0.219279	-0.452431
C	-1.240525	0.434211	-0.005791
C	-5.725579	-0.029082	0.164752
H	1.692441	0.550979	1.290796
H	2.768303	1.734811	0.563886
H	3.093794	0.211772	-1.403089
H	2.180887	-1.043636	-0.575626
H	0.498256	2.340339	0.033633
H	1.299095	1.848797	-1.440200
H	-0.000426	-0.125417	-1.505926
H	4.334535	-2.384824	-0.878322
H	5.803409	-1.685436	-0.184351
H	5.053852	-0.932030	-1.587709
H	3.371868	-0.546390	2.210752
H	4.819672	-1.499364	1.948594
H	3.249842	-2.131624	1.432371
H	-3.253820	-0.592457	1.224214
H	-3.585451	-1.751577	-0.057820
H	-4.063962	1.259198	-0.289117
H	-4.404353	0.066943	-1.533844
H	-6.048213	-1.062598	0.024074
H	-5.724083	0.174121	1.237036
H	-6.480821	0.613038	-0.288701

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	1.429409
O1	C12	1.340509
O2	C12	1.216291
N3	C6	1.453120
N3	C9	1.446915
N3	C8	1.446402
N4	C7	1.446302
N4	C12	1.342560
N4	H20	1.007998
C5	C7	1.524261
C5	H15	1.093523
C5	H14	1.092866
C5	C6	1.522372
C6	H16	1.094789
C6	H17	1.104478
C7	H19	1.092002
C7	H18	1.089129
C8	H22	1.091505
C8	H23	1.091586
C8	H21	1.102018
C9	H25	1.091414
C9	H26	1.102191
C9	H24	1.089902
C10	H27	1.092240
C10	H28	1.090846
C10	C11	1.517343
C11	H29	1.092692
C11	H30	1.093116
C11	C13	1.521708
C13	H32	1.091369
C13	H31	1.091805
C13	H33	1.090105

Solvation input


CPCM Dielectric	-0.02167600Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-615.06224936	Eh
Nuclear Repulsion	830.95755228	Eh
Electronic Energy	-1446.01980163	Eh
One Electron Energy	-2483.59823088	Eh
Two Electron Energy	1037.57842925	Eh
Potential Energy	-1227.25664505	Eh
Kinetic Energy	612.19439570	Eh
Virial Ratio	2.00468455
Dispersion correction	-0.011185088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.05153	-3.85885	0.19268
y	-4.40360	3.48975	-0.91385
z	-0.04776	-1.14353	-1.19129
μ [Debye]			3.84762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06224936	Eh
Final Single Point Energy	-615.07343445
CPCM Dielectric	-0.021676	Eh
Nuclear Repulsion	830.95755228	Eh
Dispersion correction	-0.011185088	Eh

Report data

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