propamocarb_CONF258_octanol

Title:	propamocarb_CONF258_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397988
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_CONF258_octanol
O	-2.050437	0.696216	0.985463
O	-1.400180	1.217338	-1.113203
N	3.494823	-1.329439	0.243422
N	0.019712	1.386696	0.651521
C	2.020759	0.570283	-0.590010
C	2.644840	-0.201556	0.574220
C	1.192251	1.756708	-0.111411
C	2.787411	-2.421679	-0.382716
C	4.679109	-0.962150	-0.497247
C	-3.381497	0.410506	0.548786
C	-3.528414	-0.983680	-0.029515
C	-1.158676	1.102424	0.073816
C	-4.984033	-1.273894	-0.364254
H	2.804945	0.958616	-1.246017
H	1.394358	-0.083738	-1.203225
H	1.850728	-0.571944	1.229959
H	3.236177	0.497889	1.175923
H	1.802531	2.403536	0.522073
H	0.881403	2.364460	-0.960703
H	0.123427	1.215555	1.639219
H	3.432739	-3.301585	-0.432428
H	2.442088	-2.216376	-1.406943
H	1.912641	-2.693079	0.211508
H	4.490842	-0.637781	-1.531521
H	5.363711	-1.811765	-0.548037
H	5.204294	-0.151441	0.011810
H	-3.722605	1.167142	-0.161809
H	-3.991930	0.508205	1.447626
H	-2.916071	-1.087667	-0.927575
H	-3.161912	-1.716693	0.693975
H	-5.373014	-0.571563	-1.103816
H	-5.098357	-2.277112	-0.775193
H	-5.619907	-1.207367	0.520660

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	C12	1.338411
O1	C10	1.429698
O2	C12	1.216776
N3	C8	1.444115
N3	C9	1.444308
N3	C6	1.450524
N4	C7	1.447004
N4	C12	1.342815
N4	H20	1.007767
C5	C7	1.524168
C5	H14	1.093661
C5	H15	1.093688
C5	C6	1.529916
C6	H16	1.094438
C6	H17	1.095878
C7	H18	1.091847
C7	H19	1.089626
C8	H21	1.092316
C8	H23	1.091780
C8	H22	1.100199
C9	H25	1.092294
C9	H24	1.100174
C9	H26	1.091883
C10	H28	1.090911
C10	C11	1.516500
C10	H27	1.092611
C11	H30	1.093192
C11	C13	1.521546
C11	H29	1.091920
C13	H31	1.091571
C13	H32	1.090132
C13	H33	1.091712

Solvation input


CPCM Dielectric	-0.02162909Eh
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	-615.06085658	Eh
Nuclear Repulsion	843.52573357	Eh
Electronic Energy	-1458.58659015	Eh
One Electron Energy	-2508.75920180	Eh
Two Electron Energy	1050.17261165	Eh
Potential Energy	-1227.26286386	Eh
Kinetic Energy	612.20200728	Eh
Virial Ratio	2.00466978
Dispersion correction	-0.011779724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.47389	-4.16101	0.31288
y	-8.42197	8.35262	-0.06935
z	-2.49342	3.40738	0.91396
μ [Debye]			2.46177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06085658	Eh
Final Single Point Energy	-615.0726363
CPCM Dielectric	-0.02162909	Eh
Nuclear Repulsion	843.52573357	Eh
Dispersion correction	-0.011779724	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License