propamocarb_CONF20_octanol

Title:	propamocarb_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397994
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_CONF20_octanol
O	-1.607343	-0.060103	-1.076545
O	-1.629038	1.923404	0.011723
N	2.292416	-0.966443	-0.051384
N	0.298320	0.996719	-0.773945
C	1.991523	1.288698	1.012834
C	2.937674	0.165728	0.603006
C	1.228297	1.912418	-0.150557
C	3.278368	-1.836125	-0.659566
C	1.453233	-1.716635	0.861132
C	-3.015837	-0.250536	-0.930969
C	-3.326757	-1.284787	0.133223
C	-1.025091	1.029288	-0.550610
C	-2.899412	-0.892433	1.539114
H	1.286872	0.960681	1.781791
H	2.600476	2.069233	1.476830
H	3.510900	-0.163353	1.486345
H	3.668663	0.578787	-0.098582
H	0.683126	2.792040	0.187595
H	1.937682	2.258519	-0.907095
H	0.711726	0.115332	-1.058900
H	3.983784	-2.269313	0.066162
H	3.859897	-1.287242	-1.402007
H	2.784010	-2.662222	-1.172916
H	2.016553	-2.151556	1.701290
H	0.963054	-2.533560	0.329387
H	0.666179	-1.090352	1.281978
H	-3.370297	-0.596415	-1.903248
H	-3.515947	0.694510	-0.714454
H	-4.408063	-1.445626	0.107807
H	-2.871171	-2.239959	-0.142528
H	-3.214843	-1.647902	2.259931
H	-1.815389	-0.801864	1.628666
H	-3.341717	0.057195	1.844166

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	1.428745
O1	C12	1.342534
O2	C12	1.216723
N3	C8	1.448563
N3	C9	1.449035
N3	C6	1.458216
N4	H20	1.014370
N4	C12	1.342519
N4	C7	1.446366
C5	C6	1.524540
C5	H15	1.093321
C5	H14	1.093354
C5	C7	1.524801
C6	H16	1.103254
C6	H17	1.094161
C7	H19	1.093326
C7	H18	1.088712
C8	H21	1.100884
C8	H22	1.091177
C8	H23	1.091034
C9	H24	1.101068
C9	H25	1.091052
C9	H26	1.090319
C10	H28	1.090917
C10	C11	1.516196
C10	H27	1.091146
C11	H30	1.093595
C11	H29	1.093498
C11	C13	1.520886
C13	H32	1.091480
C13	H31	1.090783
C13	H33	1.091093

Solvation input


CPCM Dielectric	-0.01861795Eh
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	-615.06160561	Eh
Nuclear Repulsion	891.42091583	Eh
Electronic Energy	-1506.48252144	Eh
One Electron Energy	-2604.70275133	Eh
Two Electron Energy	1098.22022989	Eh
Potential Energy	-1227.26652595	Eh
Kinetic Energy	612.20492034	Eh
Virial Ratio	2.00466622
Dispersion correction	-0.014010776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.90586	-4.69885	1.20701
y	-8.93297	7.58729	-1.34568
z	6.26239	-6.18346	0.07894
μ [Debye]			4.59914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06160561	Eh
Final Single Point Energy	-615.07561639
CPCM Dielectric	-0.01861795	Eh
Nuclear Repulsion	891.42091583	Eh
Dispersion correction	-0.014010776	Eh

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