propamocarb_CONF71_octanol

Title:	propamocarb_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397919
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_CONF71_octanol
O	-1.727120	0.096481	0.947831
O	-1.597932	2.152728	0.015244
N	2.124654	-1.143852	0.025176
N	0.260781	0.938022	0.493774
C	2.609051	1.298502	-0.049959
C	2.752335	-0.059753	-0.729237
C	1.196620	1.861945	-0.114231
C	2.957386	-1.594538	1.119681
C	1.746021	-2.248237	-0.829963
C	-3.140197	0.033916	0.747917
C	-3.500803	-0.473199	-0.634698
C	-1.060123	1.145441	0.439657
C	-2.900665	-1.832636	-0.958400
H	2.948878	1.249412	0.988210
H	3.271682	2.007816	-0.550194
H	3.814692	-0.276054	-0.917696
H	2.274470	-0.005545	-1.711251
H	1.163926	2.826586	0.397969
H	0.931801	2.049638	-1.160673
H	0.613793	-0.013612	0.609860
H	3.907267	-2.035316	0.780296
H	2.429549	-2.349055	1.705251
H	3.196243	-0.770941	1.793367
H	1.237930	-3.016380	-0.244171
H	2.601032	-2.724187	-1.332959
H	1.052808	-1.906859	-1.600500
H	-3.604011	1.002278	0.945699
H	-3.496412	-0.661433	1.509713
H	-4.592087	-0.530746	-0.677052
H	-3.207758	0.259338	-1.391165
H	-1.809991	-1.805598	-0.976225
H	-3.200847	-2.585631	-0.226686
H	-3.229498	-2.180297	-1.938338

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	1.428519
O1	C12	1.342923
O2	C12	1.218192
N3	C9	1.447167
N3	C8	1.447239
N3	C6	1.462325
N4	C12	1.338185
N4	H20	1.021617
N4	C7	1.448827
C5	C7	1.522025
C5	H14	1.093475
C5	C6	1.525387
C5	H15	1.091990
C6	H16	1.100411
C6	H17	1.093456
C7	H18	1.092680
C7	H19	1.095627
C8	H21	1.100791
C8	H23	1.090512
C8	H22	1.091238
C9	H26	1.091243
C9	H24	1.091491
C9	H25	1.100262
C10	H27	1.091772
C10	C11	1.516188
C10	H28	1.091207
C11	C13	1.520861
C11	H29	1.093621
C11	H30	1.093036
C13	H31	1.091155
C13	H33	1.090540
C13	H32	1.092024

Solvation input


CPCM Dielectric	-0.01994914Eh
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	-615.06163996	Eh
Nuclear Repulsion	883.52984517	Eh
Electronic Energy	-1498.59148512	Eh
One Electron Energy	-2588.92642676	Eh
Two Electron Energy	1090.33494164	Eh
Potential Energy	-1227.27962927	Eh
Kinetic Energy	612.21798932	Eh
Virial Ratio	2.00464483
Dispersion correction	-0.013291317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.42786	-5.07769	1.35017
y	-10.63571	9.06835	-1.56736
z	-4.38424	4.14452	-0.23972
μ [Debye]			5.29342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06163996	Eh
Final Single Point Energy	-615.07493127
CPCM Dielectric	-0.01994914	Eh
Nuclear Repulsion	883.52984517	Eh
Dispersion correction	-0.013291317	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License