EPN_CONF1_octanol

Title:	EPN_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384364
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
EPN_CONF1_octanol
S	1.019095	1.431469	-1.878053
P	1.260262	0.460219	-0.236294
O	0.111080	-0.648686	0.112651
O	1.204349	1.314065	1.120464
O	-6.053016	-1.328579	0.020747
O	-5.950483	0.801761	0.074797
N	-5.432293	-0.290952	0.055942
C	2.711840	-0.586970	-0.119955
C	-1.236114	-0.483475	0.094572
C	3.575372	-0.703908	-1.203166
C	2.981279	-1.268057	1.068026
C	1.792400	2.624536	1.230697
C	4.705227	-1.502441	-1.102950
C	4.108573	-2.067156	1.158806
C	-1.984024	-1.657514	0.065351
C	-1.868343	0.755929	0.118363
C	4.969709	-2.185681	0.074583
C	-3.985801	-0.360672	0.073856
C	-3.361756	-1.601025	0.058626
C	-3.249526	0.813640	0.104276
C	3.301498	2.587781	1.243070
H	3.370148	-0.169485	-2.121946
H	2.322863	-1.180014	1.923086
H	1.421035	3.256112	0.420784
H	1.407229	3.021988	2.168463
H	5.376658	-1.589847	-1.946793
H	4.316644	-2.598030	2.078406
H	-1.480676	-2.615002	0.050306
H	-1.314561	1.682692	0.150502
H	5.849984	-2.810722	0.151080
H	-3.930531	-2.519199	0.038385
H	-3.734031	1.779129	0.120607
H	3.675666	3.596338	1.424693
H	3.683357	1.942760	2.034807
H	3.717026	2.254079	0.291076

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.922722
P2	O4	1.604048
P2	O3	1.634641
P2	C8	1.793661
O3	C9	1.357407
O4	C12	1.440587
O5	N7	1.209630
O6	N7	1.209503
N7	C18	1.448282
C8	C10	1.390219
C8	C11	1.395627
C9	C15	1.392333
C9	C16	1.391547
C10	H22	1.082535
C10	C13	1.387181
C11	C14	1.384771
C11	H23	1.082770
C12	H25	1.088912
C12	C21	1.509596
C12	H24	1.092135
C13	H26	1.081911
C13	C17	1.386850
C14	H27	1.082028
C14	C17	1.389656
C15	C19	1.378906
C15	H28	1.081836
C16	H29	1.080091
C16	C20	1.382460
C17	H30	1.082318
C18	C19	1.388575
C18	C20	1.386375
C19	H31	1.080258
C20	H32	1.080361
C21	H33	1.090952
C21	H34	1.090282
C21	H35	1.091015

Solvation input


CPCM Dielectric	-0.02400672Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1637.21907916	Eh
Nuclear Repulsion	1939.30148431	Eh
Electronic Energy	-3576.52056347	Eh
One Electron Energy	-6100.19781329	Eh
Two Electron Energy	2523.67724982	Eh
Potential Energy	-3269.31461068	Eh
Kinetic Energy	1632.09553152	Eh
Virial Ratio	2.00313924
Dispersion correction	-0.017097657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.84340	-18.12299	3.72040
y	3.54979	-3.84396	-0.29417
z	6.81090	-5.42234	1.38856
μ [Debye]			10.12135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21907916	Eh
Final Single Point Energy	-1637.23617682
CPCM Dielectric	-0.02400672	Eh
Nuclear Repulsion	1939.30148431	Eh
Dispersion correction	-0.017097657	Eh

Report data

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