propamocarb_CONF430_octanol

Title:	propamocarb_CONF430_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397954
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_CONF430_octanol
O	-2.621259	1.000675	-0.639026
O	-1.546282	0.950860	1.346911
N	3.989022	-1.037480	-0.175907
N	-0.424546	1.175150	-0.619480
C	1.694889	-0.069285	-0.322537
C	3.108355	0.042882	0.231081
C	0.915879	1.218459	-0.084494
C	5.342064	-0.777285	0.263813
C	3.545096	-2.326882	0.306993
C	-3.896250	0.875479	-0.003140
C	-4.237735	-0.551723	0.377871
C	-1.527038	1.028607	0.133276
C	-4.209746	-1.521528	-0.793362
H	1.742012	-0.273937	-1.396147
H	1.153529	-0.897239	0.141460
H	3.059557	0.134393	1.330907
H	3.549057	0.976805	-0.131771
H	0.857045	1.434787	0.981682
H	1.441695	2.058621	-0.544146
H	-0.531478	1.195526	-1.621935
H	6.014950	-1.553472	-0.104987
H	5.448376	-0.740577	1.359864
H	5.693235	0.176752	-0.133477
H	2.566286	-2.584347	-0.097046
H	3.480235	-2.383368	1.405830
H	4.239194	-3.102337	-0.021316
H	-4.605704	1.243518	-0.745868
H	-3.956999	1.536597	0.863874
H	-3.575377	-0.899812	1.173063
H	-5.242057	-0.525859	0.809703
H	-3.214051	-1.607250	-1.230104
H	-4.508784	-2.520905	-0.475339
H	-4.894550	-1.210822	-1.584967

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	1.339608
O1	C10	1.430254
O2	C12	1.216275
N3	C9	1.446658
N3	C8	1.446298
N3	C6	1.452032
N4	C7	1.443892
N4	C12	1.342984
N4	H20	1.008348
C5	C7	1.523747
C5	H14	1.093957
C5	C6	1.522157
C5	H15	1.092644
C6	H17	1.094574
C6	H16	1.104705
C7	H19	1.092536
C7	H18	1.089491
C8	H22	1.101806
C8	H21	1.091446
C8	H23	1.091488
C9	H25	1.102198
C9	H26	1.091279
C9	H24	1.089773
C10	C11	1.516142
C10	H28	1.092008
C10	H27	1.091065
C11	H29	1.091886
C11	H30	1.093531
C11	C13	1.520885
C13	H31	1.090642
C13	H33	1.091849
C13	H32	1.090558

Solvation input


CPCM Dielectric	-0.02130564Eh
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	-615.06212504	Eh
Nuclear Repulsion	829.36555075	Eh
Electronic Energy	-1444.42767579	Eh
One Electron Energy	-2480.49962665	Eh
Two Electron Energy	1036.07195085	Eh
Potential Energy	-1227.26485291	Eh
Kinetic Energy	612.20272787	Eh
Virial Ratio	2.00467067
Dispersion correction	-0.011159920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.04828	-7.86806	0.18022
y	-8.77686	8.77561	-0.00125
z	-0.16105	-0.80315	-0.96419
μ [Debye]			2.49322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06212504	Eh
Final Single Point Energy	-615.07328496
CPCM Dielectric	-0.02130564	Eh
Nuclear Repulsion	829.36555075	Eh
Dispersion correction	-0.011159920	Eh

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