Famphur_CONF8_octanol

Title:	Famphur_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383763
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_CONF8_octanol
S	-3.717122	0.301316	-0.619344
S	4.877823	0.711185	1.062938
P	3.323078	-0.026656	0.232418
O	1.970996	0.539155	0.914954
O	-4.296220	1.602700	-0.329367
O	-3.825379	-0.248995	-1.960508
O	3.157852	0.213170	-1.334150
O	3.081492	-1.593112	0.348065
N	-4.423059	-0.787461	0.408101
C	-2.000843	0.367543	-0.195179
C	-1.109769	-0.506933	-0.799922
C	-1.558337	1.270546	0.764726
C	0.673478	0.424108	0.497943
C	0.231441	-0.486989	-0.453657
C	-0.220437	1.297012	1.108573
C	-4.048759	-2.183309	0.219009
C	-4.491514	-0.394461	1.809769
C	3.465794	1.465794	-1.953327
C	4.097458	-2.531603	-0.027795
H	-1.439050	-1.208781	-1.554041
H	-2.237965	1.965470	1.239143
H	0.893153	-1.188392	-0.939041
H	0.135289	2.002862	1.847702
H	-3.045936	-2.409440	0.596002
H	-4.112328	-2.469150	-0.827072
H	-4.761548	-2.795583	0.769239
H	-3.526214	-0.471553	2.320743
H	-5.191186	-1.063378	2.308568
H	-4.874192	0.616599	1.916531
H	2.704051	2.211074	-1.723553
H	3.482062	1.287873	-3.025486
H	4.441259	1.834245	-1.635639
H	4.231598	-2.547169	-1.109264
H	3.757819	-3.508343	0.306576
H	5.046595	-2.297871	0.455368

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	1.769157
S1	O5	1.453630
S1	O6	1.453713
S1	N9	1.655121
S2	P3	1.910865
P3	O7	1.593409
P3	O8	1.589189
P3	O4	1.616825
O4	C13	1.367731
O7	C18	1.430830
O8	C19	1.433256
N9	C16	1.457480
N9	C17	1.457329
C10	C12	1.390196
C10	C11	1.387240
C11	H20	1.081532
C11	C14	1.385331
C12	C15	1.381632
C12	H21	1.081612
C13	C15	1.390653
C13	C14	1.389618
C14	H22	1.079549
C15	H23	1.082163
C16	H25	1.086293
C16	H26	1.088899
C16	H24	1.094949
C17	H27	1.094916
C17	H29	1.086316
C17	H28	1.088940
C18	H31	1.086943
C18	H30	1.090179
C18	H32	1.090052
C19	H33	1.089867
C19	H34	1.086821
C19	H35	1.090384

Solvation input


CPCM Dielectric	-0.03319283Eh
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	-1959.52178815	Eh
Nuclear Repulsion	2003.04531514	Eh
Electronic Energy	-3962.56710329	Eh
One Electron Energy	-6678.39983561	Eh
Two Electron Energy	2715.83273232	Eh
Potential Energy	-3913.16744031	Eh
Kinetic Energy	1953.64565216	Eh
Virial Ratio	2.00300778
Dispersion correction	-0.017721345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.91724	8.97924	1.06200
y	-9.56796	7.60665	-1.96131
z	0.54857	-0.02097	0.52760
μ [Debye]			5.82562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.52178815	Eh
Final Single Point Energy	-1959.53950949
CPCM Dielectric	-0.03319283	Eh
Nuclear Repulsion	2003.04531514	Eh
Dispersion correction	-0.017721345	Eh

Report data

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