Famphur_CONF21_octanol

Title:	Famphur_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383775
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_CONF21_octanol
S	-3.642176	0.037691	-0.732340
S	4.853893	-0.352317	1.177114
P	3.261639	-0.108262	0.149431
O	1.958185	-0.007506	1.101781
O	-3.851555	1.205701	-1.571409
O	-3.970175	-1.284430	-1.239051
O	3.213996	1.163268	-0.812365
O	2.803083	-1.259418	-0.846636
N	-4.534627	0.266039	0.640737
C	-1.940550	0.021270	-0.238005
C	-1.220809	1.209143	-0.213990
C	-1.358043	-1.175476	0.163069
C	0.670701	0.006875	0.617195
C	0.096133	1.202353	0.215518
C	-0.042830	-1.181836	0.592052
C	-4.536354	-0.831644	1.598655
C	-4.427178	1.579135	1.263353
C	3.800893	2.414238	-0.441539
C	3.703051	-1.770602	-1.837426
H	-1.665606	2.140909	-0.535830
H	-1.908418	-2.105988	0.134530
H	0.660260	2.125054	0.246748
H	0.422513	-2.104921	0.911409
H	-4.711629	-1.783720	1.105324
H	-5.359560	-0.666704	2.292065
H	-3.610153	-0.891391	2.179520
H	-4.543368	2.371782	0.529795
H	-3.483401	1.718896	1.800564
H	-5.241418	1.674089	1.980166
H	3.717537	3.065256	-1.307988
H	4.852761	2.291633	-0.182900
H	3.273516	2.866884	0.398735
H	3.251848	-2.676699	-2.232763
H	4.672528	-2.015946	-1.401495
H	3.838695	-1.051940	-2.645344

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	N9	1.653467
S1	O5	1.453315
S1	C10	1.772052
S1	O6	1.453390
S2	P3	1.910751
P3	O4	1.617441
P3	O8	1.589837
P3	O7	1.595027
O4	C13	1.375735
O7	C18	1.430694
O8	C19	1.432800
N9	C17	1.457195
N9	C16	1.456886
C10	C12	1.390099
C10	C11	1.389117
C11	H20	1.081487
C11	C14	1.385229
C12	C15	1.383420
C12	H21	1.081471
C13	C15	1.386648
C13	C14	1.385872
C14	H22	1.081939
C15	H23	1.081951
C16	H24	1.086529
C16	H26	1.094907
C16	H25	1.088894
C17	H28	1.094917
C17	H29	1.088955
C17	H27	1.086231
C18	H31	1.090116
C18	H30	1.086971
C18	H32	1.090447
C19	H35	1.089773
C19	H33	1.086686
C19	H34	1.090924

Solvation input


CPCM Dielectric	-0.03451587Eh
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	-1959.52280223	Eh
Nuclear Repulsion	2009.71078033	Eh
Electronic Energy	-3969.23358256	Eh
One Electron Energy	-6691.94877656	Eh
Two Electron Energy	2722.71519400	Eh
Potential Energy	-3913.18375702	Eh
Kinetic Energy	1953.66095480	Eh
Virial Ratio	2.00300044
Dispersion correction	-0.017917634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.87183	9.54191	0.67009
y	4.31801	-3.39259	0.92542
z	2.96762	-1.83603	1.13159
μ [Debye]			4.08741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.52280223	Eh
Final Single Point Energy	-1959.54071986
CPCM Dielectric	-0.03451587	Eh
Nuclear Repulsion	2009.71078033	Eh
Dispersion correction	-0.017917634	Eh

Report data

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