propamocarb_CONF528_octanol

Title:	propamocarb_CONF528_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397934
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_CONF528_octanol
O	-2.518796	-0.102410	0.053787
O	-1.156952	1.648948	0.452842
N	3.958915	-0.265112	-0.332828
N	-0.383568	-0.271548	-0.485981
C	1.737375	-0.258689	0.803562
C	3.190586	0.194655	0.810068
C	1.016591	0.090120	-0.493496
C	5.260590	0.362501	-0.361789
C	4.083109	-1.705122	-0.366533
C	-3.656677	0.647554	0.487523
C	-4.855932	-0.274401	0.475380
C	-1.332706	0.515354	0.046516
C	-5.196403	-0.837471	-0.896656
H	1.658263	-1.333647	0.989164
H	1.233625	0.231369	1.641259
H	3.655083	-0.116727	1.762574
H	3.210892	1.288623	0.804977
H	1.107837	1.158097	-0.699050
H	1.479089	-0.424665	-1.334618
H	-0.627053	-1.222379	-0.716325
H	5.156034	1.448296	-0.402465
H	5.808516	0.052134	-1.253278
H	5.886445	0.121918	0.512675
H	4.675844	-2.006226	-1.231843
H	3.107887	-2.183493	-0.467300
H	4.567941	-2.123654	0.530625
H	-3.819473	1.496163	-0.183581
H	-3.490041	1.040509	1.493156
H	-4.700726	-1.087285	1.190213
H	-5.700588	0.306475	0.854523
H	-5.355037	-0.040391	-1.625921
H	-4.409074	-1.486856	-1.280907
H	-6.111477	-1.429527	-0.854869

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	1.337346
O1	C10	1.430156
O2	C12	1.216974
N3	C9	1.445749
N3	C8	1.445370
N3	C6	1.451870
N4	H20	1.008178
N4	C12	1.342993
N4	C7	1.446135
C5	H14	1.093728
C5	C6	1.522296
C5	H15	1.093461
C5	C7	1.524322
C6	H16	1.104529
C6	H17	1.094168
C7	H18	1.091400
C7	H19	1.089217
C8	H23	1.101936
C8	H22	1.091468
C8	H21	1.091576
C9	H24	1.091219
C9	H25	1.090894
C9	H26	1.102326
C10	H28	1.092465
C10	H27	1.094084
C10	C11	1.512733
C11	H29	1.093552
C11	C13	1.521661
C11	H30	1.092982
C13	H31	1.091938
C13	H32	1.090521
C13	H33	1.090705

Solvation input


CPCM Dielectric	-0.02131812Eh
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	-615.06314379	Eh
Nuclear Repulsion	829.90518446	Eh
Electronic Energy	-1444.96832825	Eh
One Electron Energy	-2481.65072462	Eh
Two Electron Energy	1036.68239637	Eh
Potential Energy	-1227.26280845	Eh
Kinetic Energy	612.19966467	Eh
Virial Ratio	2.00467736
Dispersion correction	-0.011360475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.68356	-6.55507	0.12849
y	-5.46813	3.99952	-1.46861
z	-0.49334	0.40307	-0.09027
μ [Debye]			3.75419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06314379	Eh
Final Single Point Energy	-615.07450426
CPCM Dielectric	-0.02131812	Eh
Nuclear Repulsion	829.90518446	Eh
Dispersion correction	-0.011360475	Eh

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