Famphur_CONF39_octanol

Title:	Famphur_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383771
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_CONF39_octanol
S	-3.679880	-0.669536	-0.048760
S	3.300105	-0.868295	1.870436
P	3.294512	-0.122432	0.110279
O	2.011850	0.812679	-0.260593
O	-4.056625	-1.238708	-1.331823
O	-3.964399	-1.402723	1.172807
O	4.457097	0.883684	-0.290341
O	3.367767	-1.225766	-1.024019
N	-4.439624	0.796723	0.068378
C	-1.944022	-0.320762	-0.095753
C	-1.261047	-0.070999	1.089421
C	-1.300310	-0.229464	-1.322705
C	0.711641	0.386947	-0.182654
C	0.074102	0.291935	1.046227
C	0.039332	0.115617	-1.364333
C	-4.335161	1.654728	-1.105465
C	-4.266199	1.519330	1.322401
C	4.809319	2.000836	0.533409
C	3.554042	-0.914186	-2.413909
H	-1.751709	-0.157117	2.049830
H	-1.824968	-0.431965	-2.246333
H	0.607527	0.510184	1.961050
H	0.553526	0.187746	-2.313816
H	-5.061031	2.458970	-0.995156
H	-4.583866	1.111746	-2.013006
H	-3.343315	2.104843	-1.215429
H	-3.287130	2.003006	1.402361
H	-4.413959	0.866246	2.178198
H	-5.029080	2.295506	1.367799
H	4.907412	1.706583	1.579141
H	4.067272	2.794409	0.446263
H	5.768727	2.365184	0.175248
H	3.164951	-1.759439	-2.976002
H	4.614499	-0.795078	-2.631814
H	3.018402	-0.014207	-2.715032

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	1.655551
S1	O6	1.452839
S1	C10	1.771173
S1	O5	1.453322
S2	P3	1.911673
P3	O8	1.584091
P3	O7	1.588827
P3	O4	1.630092
O4	C13	1.370352
O7	C18	1.432010
O8	C19	1.436515
N9	C17	1.457673
N9	C16	1.457735
C10	C12	1.388565
C10	C11	1.390494
C11	H20	1.081920
C11	C14	1.384272
C12	C15	1.383999
C12	H21	1.081370
C13	C15	1.386357
C13	C14	1.387671
C14	H22	1.081238
C15	H23	1.082181
C16	H26	1.094739
C16	H24	1.088972
C16	H25	1.086423
C17	H28	1.086619
C17	H27	1.094948
C17	H29	1.089265
C18	H31	1.089948
C18	H30	1.090762
C18	H32	1.086965
C19	H34	1.089146
C19	H35	1.089747
C19	H33	1.087103

Solvation input


CPCM Dielectric	-0.03631764Eh
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	-1959.52140038	Eh
Nuclear Repulsion	2011.34436078	Eh
Electronic Energy	-3970.86576116	Eh
One Electron Energy	-6695.22882437	Eh
Two Electron Energy	2724.36306322	Eh
Potential Energy	-3913.17623248	Eh
Kinetic Energy	1953.65483210	Eh
Virial Ratio	2.00300287
Dispersion correction	-0.018157855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.66932	7.27813	1.60882
y	14.77969	-11.04420	3.73549
z	-5.71616	4.19114	-1.52501
μ [Debye]			11.04083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.52140038	Eh
Final Single Point Energy	-1959.53955823
CPCM Dielectric	-0.03631764	Eh
Nuclear Repulsion	2011.34436078	Eh
Dispersion correction	-0.018157855	Eh

Report data

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