propamocarb_CONF458_octanol

Title:	propamocarb_CONF458_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397948
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_CONF458_octanol
O	-2.243297	0.541519	-0.935342
O	-1.578107	1.754957	0.849239
N	3.591710	-1.076207	0.309621
N	-0.124545	1.140181	-0.785908
C	1.943466	0.781881	0.561042
C	2.562416	-0.280607	-0.337018
C	1.057728	1.748347	-0.216679
C	4.282463	-1.891966	-0.665123
C	3.064669	-1.904329	1.372733
C	-3.597679	0.527399	-0.474816
C	-3.856717	-0.503052	0.607226
C	-1.331074	1.187525	-0.197938
C	-3.485591	-1.921885	0.205448
H	1.356636	0.335641	1.367789
H	2.743749	1.360411	1.030768
H	3.029395	0.227031	-1.187009
H	1.768734	-0.922019	-0.759523
H	0.749082	2.568427	0.429799
H	1.629000	2.195220	-1.033162
H	-0.032303	0.626877	-1.648419
H	4.723605	-1.263196	-1.440795
H	3.631411	-2.627910	-1.164069
H	5.095131	-2.443203	-0.188434
H	2.300775	-2.621359	1.030303
H	2.619579	-1.298434	2.162018
H	3.872704	-2.478903	1.829039
H	-4.181577	0.287651	-1.364737
H	-3.898501	1.524124	-0.145012
H	-3.342255	-0.224362	1.528995
H	-4.926237	-0.452673	0.830405
H	-3.740664	-2.626858	0.997554
H	-4.018167	-2.234688	-0.695124
H	-2.417049	-2.027000	0.013049

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	1.430606
O1	C12	1.339119
O2	C12	1.216382
N3	C6	1.452779
N3	C8	1.446627
N3	C9	1.446985
N4	C7	1.446256
N4	C12	1.343005
N4	H20	1.007926
C5	C7	1.524283
C5	C6	1.522659
C5	H15	1.093523
C5	H14	1.092859
C6	H17	1.104469
C6	H16	1.094646
C7	H19	1.092104
C7	H18	1.088911
C8	H21	1.091616
C8	H22	1.102012
C8	H23	1.091569
C9	H24	1.102236
C9	H26	1.091454
C9	H25	1.090039
C10	H28	1.092120
C10	C11	1.516491
C10	H27	1.091043
C11	H30	1.093718
C11	H29	1.091786
C11	C13	1.520607
C13	H33	1.090802
C13	H32	1.092022
C13	H31	1.090633

Solvation input


CPCM Dielectric	-0.02164887Eh
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	-615.06165686	Eh
Nuclear Repulsion	846.82912838	Eh
Electronic Energy	-1461.89078523	Eh
One Electron Energy	-2515.34407669	Eh
Two Electron Energy	1053.45329146	Eh
Potential Energy	-1227.26009436	Eh
Kinetic Energy	612.19843750	Eh
Virial Ratio	2.00467695
Dispersion correction	-0.011662450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.28261	-6.09462	0.18799
y	-11.14738	10.29537	-0.85201
z	1.10898	-2.32958	-1.22060
μ [Debye]			3.81365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06165686	Eh
Final Single Point Energy	-615.07331931
CPCM Dielectric	-0.02164887	Eh
Nuclear Repulsion	846.82912838	Eh
Dispersion correction	-0.011662450	Eh

Report data

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