Famphur_CONF14_octanol

Title:	Famphur_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383779
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_CONF14_octanol
S	-3.664703	-0.148180	-0.502634
S	2.608952	0.536805	2.049630
P	3.190152	0.034740	0.300398
O	2.177119	0.445933	-0.909672
O	-4.279322	1.128541	-0.823976
O	-4.061126	-1.342626	-1.229560
O	4.537543	0.652889	-0.270015
O	3.436288	-1.523801	0.150845
N	-3.948306	-0.435803	1.103651
C	-1.910731	0.033774	-0.670168
C	-1.331181	1.281154	-0.470102
C	-1.132114	-1.081655	-0.950494
C	0.819746	0.292555	-0.808029
C	0.045050	1.408574	-0.531438
C	0.244271	-0.951391	-1.020538
C	-3.480575	-1.719298	1.611652
C	-3.676270	0.674753	2.008328
C	4.776189	2.064525	-0.263786
C	3.967022	-2.124050	-1.040736
H	-1.936400	2.154786	-0.269507
H	-1.582873	-2.049408	-1.123567
H	0.512760	2.372133	-0.378851
H	0.858170	-1.811196	-1.255697
H	-3.938336	-1.877204	2.587038
H	-2.393456	-1.756644	1.738121
H	-3.795027	-2.534979	0.966617
H	-4.119046	1.597043	1.642982
H	-2.606114	0.829936	2.181071
H	-4.142083	0.444831	2.965437
H	4.205969	2.556075	-1.052026
H	5.838295	2.205191	-0.446687
H	4.518846	2.505311	0.700176
H	3.682242	-3.172840	-1.012565
H	5.053528	-2.047709	-1.050135
H	3.563033	-1.674434	-1.947796

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	C10	1.771325
S1	O5	1.452940
S1	N9	1.656294
S1	O6	1.453366
S2	P3	1.910412
P3	O8	1.584929
P3	O7	1.588377
P3	O4	1.630823
O4	C13	1.369787
O7	C18	1.431680
O8	C19	1.435912
N9	C16	1.457462
N9	C17	1.458005
C10	C11	1.389914
C10	C12	1.388888
C11	C14	1.383477
C11	H20	1.081555
C12	H21	1.081519
C12	C15	1.384309
C13	C14	1.386418
C13	C15	1.386987
C14	H22	1.081888
C15	H23	1.082329
C16	H25	1.095088
C16	H24	1.088971
C16	H26	1.086410
C17	H27	1.086346
C17	H28	1.095060
C17	H29	1.088992
C18	H32	1.090752
C18	H30	1.089997
C18	H31	1.086880
C19	H34	1.089225
C19	H35	1.090009
C19	H33	1.087131

Solvation input


CPCM Dielectric	-0.03509482Eh
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	-1959.52372627	Eh
Nuclear Repulsion	2026.13945603	Eh
Electronic Energy	-3985.66318230	Eh
One Electron Energy	-6724.84611156	Eh
Two Electron Energy	2739.18292926	Eh
Potential Energy	-3913.18039044	Eh
Kinetic Energy	1953.65666418	Eh
Virial Ratio	2.00300312
Dispersion correction	-0.018480741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29066	3.09891	2.80825
y	-1.89003	1.74246	-0.14757
z	3.46972	-3.33664	0.13308
μ [Debye]			7.15586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.52372627	Eh
Final Single Point Energy	-1959.54220701
CPCM Dielectric	-0.03509482	Eh
Nuclear Repulsion	2026.13945603	Eh
Dispersion correction	-0.018480741	Eh

Report data

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