propamocarb_CONF25_octanol

Title:	propamocarb_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397990
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_CONF25_octanol
O	-1.546594	0.016818	-0.322037
O	-1.284482	2.136213	0.394658
N	2.432870	-0.987968	-0.176449
N	0.397019	1.001241	-0.651813
C	2.458063	1.378610	0.665137
C	3.248289	0.163825	0.191048
C	1.476615	1.921277	-0.367340
C	1.797380	-1.596217	0.975057
C	3.220593	-1.966110	-0.896009
C	-2.906719	0.011633	0.113169
C	-3.461101	-1.376579	-0.126782
C	-0.836460	1.139285	-0.140743
C	-4.920442	-1.465558	0.291533
H	1.931882	1.175096	1.601744
H	3.182845	2.164894	0.892827
H	3.990172	-0.106951	0.961303
H	3.821000	0.457819	-0.693697
H	1.055595	2.865534	-0.025766
H	2.008715	2.136964	-1.298067
H	0.708594	0.066898	-0.896174
H	1.171713	-2.431249	0.656214
H	1.148890	-0.887188	1.489788
H	2.520953	-1.980564	1.710476
H	4.060103	-2.367133	-0.308152
H	3.631689	-1.525797	-1.805691
H	2.592931	-2.808268	-1.191519
H	-3.482545	0.756206	-0.444520
H	-2.968069	0.267413	1.174569
H	-3.364731	-1.632942	-1.185034
H	-2.870799	-2.106684	0.433293
H	-5.051404	-1.231977	1.349680
H	-5.544293	-0.775192	-0.279127
H	-5.310783	-2.470126	0.127894

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	1.340556
O1	C10	1.428066
O2	C12	1.217063
N3	C8	1.449062
N3	C9	1.447424
N3	C6	1.458283
N4	C12	1.342281
N4	H20	1.014785
N4	C7	1.446692
C5	C6	1.524769
C5	H15	1.093341
C5	H14	1.093397
C5	C7	1.524381
C6	H16	1.103178
C6	H17	1.094168
C7	H19	1.093574
C7	H18	1.088831
C8	H22	1.090050
C8	H23	1.100964
C8	H21	1.091054
C9	H25	1.091053
C9	H26	1.091108
C9	H24	1.100533
C10	C11	1.513951
C10	H28	1.093507
C10	H27	1.094067
C11	H29	1.093118
C11	C13	1.520717
C11	H30	1.093249
C13	H33	1.090092
C13	H31	1.091506
C13	H32	1.091535

Solvation input


CPCM Dielectric	-0.01894187Eh
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	-615.06320126	Eh
Nuclear Repulsion	866.84030883	Eh
Electronic Energy	-1481.90351009	Eh
One Electron Energy	-2555.43347929	Eh
Two Electron Energy	1073.52996920	Eh
Potential Energy	-1227.27375959	Eh
Kinetic Energy	612.21055833	Eh
Virial Ratio	2.00465958
Dispersion correction	-0.012485331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.15439	-1.99110	1.16329
y	-10.01778	8.58938	-1.42840
z	2.09453	-2.19104	-0.09650
μ [Debye]			4.68884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06320126	Eh
Final Single Point Energy	-615.07568659
CPCM Dielectric	-0.01894187	Eh
Nuclear Repulsion	866.84030883	Eh
Dispersion correction	-0.012485331	Eh

Report data

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