Famphur_CONF22_octanol

Title:	Famphur_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383774
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_CONF22_octanol
S	-3.733436	0.203162	-0.249655
S	3.461184	0.783867	2.065529
P	3.200812	0.257610	0.245361
O	2.085472	1.055051	-0.618822
O	-4.271260	1.122101	0.739731
O	-4.275680	0.201660	-1.597624
O	4.491732	0.514702	-0.640519
O	2.702839	-1.236563	-0.010720
N	-3.921885	-1.327182	0.351738
C	-1.987582	0.484527	-0.361918
C	-1.302345	0.098053	-1.507906
C	-1.316409	1.056465	0.710866
C	0.735338	0.842098	-0.497591
C	0.069340	0.269947	-1.571029
C	0.054920	1.238685	0.643635
C	-3.527669	-2.417642	-0.531355
C	-3.502854	-1.522306	1.733823
C	4.525611	0.253742	-2.052833
C	3.168424	-2.337204	0.776945
H	-1.820765	-0.331138	-2.354704
H	-1.846803	1.376147	1.597456
H	0.616243	-0.023841	-2.457422
H	0.579873	1.705487	1.465916
H	-3.942609	-2.287255	-1.526929
H	-3.939652	-3.339609	-0.123619
H	-2.441538	-2.535659	-0.604764
H	-3.910438	-0.750289	2.380465
H	-2.414367	-1.552015	1.848729
H	-3.904519	-2.476638	2.070909
H	4.025044	1.049580	-2.602826
H	4.071124	-0.705332	-2.301670
H	5.574659	0.229373	-2.336712
H	4.213802	-2.557385	0.559562
H	2.557015	-3.193960	0.504855
H	3.052479	-2.136171	1.842050

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	O5	1.453475
S1	C10	1.771941
S1	O6	1.452946
S1	N9	1.655035
S2	P3	1.912525
P3	O4	1.620712
P3	O7	1.586617
P3	O8	1.595653
O4	C13	1.372191
O7	C18	1.436621
O8	C19	1.431292
N9	C17	1.457333
N9	C16	1.457519
C10	C11	1.390036
C10	C12	1.388687
C11	H20	1.081680
C11	C14	1.383854
C12	C15	1.385015
C12	H21	1.081460
C13	C15	1.386595
C13	C14	1.386787
C14	H22	1.082177
C15	H23	1.081492
C16	H26	1.094987
C16	H24	1.086436
C16	H25	1.089037
C17	H27	1.086407
C17	H28	1.094938
C17	H29	1.088904
C18	H30	1.089228
C18	H31	1.090092
C18	H32	1.087052
C19	H34	1.087145
C19	H33	1.090206
C19	H35	1.090095

Solvation input


CPCM Dielectric	-0.03522729Eh
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	-1959.52172665	Eh
Nuclear Repulsion	2022.66715285	Eh
Electronic Energy	-3982.18887951	Eh
One Electron Energy	-6717.63688874	Eh
Two Electron Energy	2735.44800923	Eh
Potential Energy	-3913.16992674	Eh
Kinetic Energy	1953.64820008	Eh
Virial Ratio	2.00300644
Dispersion correction	-0.018125484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.88507	5.00012	2.11505
y	-16.92334	13.72037	-3.20297
z	-2.33246	1.37513	-0.95733
μ [Debye]			10.05504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.52172665	Eh
Final Single Point Energy	-1959.53985214
CPCM Dielectric	-0.03522729	Eh
Nuclear Repulsion	2022.66715285	Eh
Dispersion correction	-0.018125484	Eh

Report data

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