propamocarb_CONF586_octanol

Title:	propamocarb_CONF586_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397928
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_CONF586_octanol
O	-2.447927	0.337303	-0.556235
O	-1.249997	1.264252	1.115336
N	4.194097	-0.989484	-0.003456
N	-0.326528	0.808303	-0.916307
C	1.858697	-0.173686	-0.310319
C	3.306921	0.159894	0.016712
C	1.049826	1.090016	-0.582097
C	3.848769	-1.974918	0.998423
C	5.568015	-0.567290	0.158936
C	-3.640262	0.348148	0.232313
C	-4.644329	-0.563220	-0.441644
C	-1.327885	0.835744	-0.019642
C	-5.972250	-0.570013	0.299202
H	1.827035	-0.819377	-1.193006
H	1.385938	-0.722060	0.508238
H	3.347395	0.687558	0.986413
H	3.676369	0.869979	-0.729965
H	1.071684	1.753196	0.282362
H	1.494911	1.644426	-1.410785
H	-0.506566	0.368820	-1.806086
H	3.880742	-1.582328	2.027825
H	4.544001	-2.814398	0.945119
H	2.850139	-2.376999	0.827923
H	5.767318	-0.082073	1.127946
H	5.842312	0.140095	-0.625792
H	6.238719	-1.424340	0.076936
H	-4.026838	1.369974	0.300543
H	-3.434063	0.000236	1.247448
H	-4.801157	-0.240074	-1.474080
H	-4.238431	-1.577468	-0.482898
H	-6.438311	0.416837	0.298463
H	-6.672307	-1.262653	-0.168646
H	-5.853285	-0.879542	1.339256

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	1.429541
O1	C12	1.338234
O2	C12	1.215673
N3	C9	1.446468
N3	C8	1.447098
N3	C6	1.452087
N4	C12	1.344424
N4	C7	1.444094
N4	H20	1.008596
C5	C6	1.521702
C5	H15	1.092818
C5	H14	1.094100
C5	C7	1.524821
C6	H16	1.104711
C6	H17	1.094641
C7	H18	1.089759
C7	H19	1.091877
C8	H23	1.089955
C8	H21	1.102188
C8	H22	1.091291
C9	H24	1.101879
C9	H25	1.091527
C9	H26	1.091376
C10	H27	1.094635
C10	H28	1.092730
C10	C11	1.514252
C11	H30	1.093231
C11	H29	1.093134
C11	C13	1.520616
C13	H32	1.090281
C13	H33	1.091638
C13	H31	1.091369

Solvation input


CPCM Dielectric	-0.02181540Eh
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	-615.06275918	Eh
Nuclear Repulsion	813.62086219	Eh
Electronic Energy	-1428.68362138	Eh
One Electron Energy	-2448.89193151	Eh
Two Electron Energy	1020.20831014	Eh
Potential Energy	-1227.26076752	Eh
Kinetic Energy	612.19800834	Eh
Virial Ratio	2.00467945
Dispersion correction	-0.010495175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.39583	-5.32452	0.07131
y	-6.05420	5.56760	-0.48660
z	1.71406	-2.68823	-0.97416
μ [Debye]			2.77378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06275918	Eh
Final Single Point Energy	-615.07325436
CPCM Dielectric	-0.0218154	Eh
Nuclear Repulsion	813.62086219	Eh
Dispersion correction	-0.010495175	Eh

Report data

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