Famphur_CONF23_octanol

Title:	Famphur_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383773
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H16NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Famphur_CONF23_octanol
S	-3.751185	-0.148278	-0.204678
S	4.919206	-0.762415	-0.454512
P	3.149314	-0.190987	-0.016427
O	2.033979	-1.219857	-0.580355
O	-4.237955	0.208496	-1.526529
O	-4.387884	-1.232377	0.523957
O	2.724397	-0.117044	1.515113
O	2.708731	1.253425	-0.532421
N	-3.862166	1.210111	0.735312
C	-2.022194	-0.512425	-0.339834
C	-1.399794	-1.270418	0.644846
C	-1.298514	0.007643	-1.405219
C	0.685103	-0.960619	-0.484697
C	-0.034306	-1.490404	0.575533
C	0.064805	-0.219322	-1.477902
C	-3.505882	1.052401	2.139713
C	-3.341720	2.436967	0.145041
C	3.481291	0.661203	2.449955
C	3.166602	1.775283	-1.783999
H	-1.962387	-1.695647	1.465008
H	-1.780936	0.582314	-2.183867
H	0.460274	-2.085091	1.331941
H	0.633354	0.164238	-2.314766
H	-3.984103	0.177515	2.571041
H	-3.875844	1.925298	2.675808
H	-2.424420	0.990777	2.299459
H	-3.700295	3.272101	0.745027
H	-3.714958	2.577126	-0.865540
H	-2.247319	2.472813	0.134306
H	3.075520	0.446740	3.435207
H	3.380918	1.726999	2.244485
H	4.535891	0.383797	2.429812
H	2.839099	1.158128	-2.621038
H	4.253637	1.852802	-1.798455
H	2.734106	2.767753	-1.881734

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	O6	1.453123
S1	C10	1.772084
S1	O5	1.453108
S1	N9	1.655632
S2	P3	1.910750
P3	O7	1.591112
P3	O4	1.618815
P3	O8	1.595835
O4	C13	1.376888
O7	C18	1.432650
O8	C19	1.431233
N9	C17	1.457553
N9	C16	1.457447
C10	C12	1.388967
C10	C11	1.389795
C11	C14	1.384831
C11	H20	1.081664
C12	H21	1.081328
C12	C15	1.383992
C13	C14	1.386474
C13	C15	1.385910
C14	H22	1.081857
C15	H23	1.081992
C16	H26	1.094932
C16	H25	1.089137
C16	H24	1.086354
C17	H27	1.089040
C17	H29	1.095041
C17	H28	1.086382
C18	H32	1.090661
C18	H31	1.090052
C18	H30	1.086907
C19	H34	1.089891
C19	H35	1.087015
C19	H33	1.090309

Solvation input


CPCM Dielectric	-0.03570625Eh
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	-1959.52255528	Eh
Nuclear Repulsion	2027.73272162	Eh
Electronic Energy	-3987.25527690	Eh
One Electron Energy	-6727.57249401	Eh
Two Electron Energy	2740.31721711	Eh
Potential Energy	-3913.17459691	Eh
Kinetic Energy	1953.65204164	Eh
Virial Ratio	2.00300489
Dispersion correction	-0.018258207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.99108	6.43926	1.44818
y	15.92563	-13.05333	2.87230
z	7.55418	-6.16924	1.38494
μ [Debye]			8.90188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.52255528	Eh
Final Single Point Energy	-1959.54081348
CPCM Dielectric	-0.03570625	Eh
Nuclear Repulsion	2027.73272162	Eh
Dispersion correction	-0.018258207	Eh

Report data

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