Famphur_CONF2_water

Title:	Famphur_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383757
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_CONF2_water
S	-3.767819	0.183598	0.540834
S	3.426894	0.287727	1.850731
P	3.258898	0.031874	-0.039519
O	1.960774	0.703231	-0.746834
O	-3.900967	-0.481881	1.827597
O	-4.399174	1.479925	0.350208
O	4.411340	0.619775	-0.957269
O	3.116856	-1.455875	-0.580339
N	-4.398364	-0.839219	-0.602557
C	-2.040566	0.351615	0.195077
C	-1.591031	1.357385	-0.653139
C	-1.146690	-0.551476	0.753463
C	0.651514	0.545204	-0.384421
C	-0.241656	1.455721	-0.937304
C	0.203726	-0.460708	0.463286
C	-4.395015	-0.318806	-1.966655
C	-3.923776	-2.218039	-0.526698
C	5.049278	1.876425	-0.699102
C	3.975675	-2.505949	-0.117465
H	-2.274731	2.073581	-1.088057
H	-1.481674	-1.331910	1.422472
H	0.120614	2.239374	-1.589407
H	0.873913	-1.181695	0.908477
H	-5.009227	-0.981519	-2.572822
H	-3.394279	-0.286686	-2.407787
H	-4.840355	0.670594	-2.010846
H	-2.884818	-2.330207	-0.850684
H	-4.548371	-2.817443	-1.185673
H	-4.033236	-2.616054	0.477755
H	5.253741	2.007739	0.363310
H	4.427363	2.696565	-1.055245
H	5.988287	1.868637	-1.245586
H	4.052049	-2.504356	0.969909
H	4.969114	-2.406945	-0.553389
H	3.528456	-3.440708	-0.443281

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	1.454768
S1	C10	1.769514
S1	O6	1.454445
S1	N9	1.658639
S2	P3	1.914870
P3	O8	1.589358
P3	O4	1.623620
P3	O7	1.586195
O4	C13	1.367654
O7	C18	1.432754
O8	C19	1.433345
N9	C17	1.460183
N9	C16	1.460001
C10	C11	1.390369
C10	C12	1.387942
C11	C14	1.382473
C11	H20	1.081451
C12	H21	1.081140
C12	C15	1.384220
C13	C14	1.390134
C13	C15	1.389597
C14	H22	1.081938
C15	H23	1.080355
C16	H25	1.094121
C16	H26	1.085906
C16	H24	1.088064
C17	H29	1.085967
C17	H27	1.094067
C17	H28	1.087958
C18	H30	1.089848
C18	H31	1.089149
C18	H32	1.086482
C19	H34	1.089382
C19	H35	1.086248
C19	H33	1.090054

Solvation input


CPCM Dielectric	-0.03997336Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1959.51922327	Eh
Nuclear Repulsion	2002.45973908	Eh
Electronic Energy	-3961.97896235	Eh
One Electron Energy	-6677.71391624	Eh
Two Electron Energy	2715.73495389	Eh
Potential Energy	-3913.17010949	Eh
Kinetic Energy	1953.65088622	Eh
Virial Ratio	2.00300378
Dispersion correction	-0.017408013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.49628	5.06136	2.56509
y	-8.03960	6.54269	-1.49691
z	-10.56883	7.57952	-2.98931
μ [Debye]			10.71071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.51922327	Eh
Final Single Point Energy	-1959.53663128
CPCM Dielectric	-0.03997336	Eh
Nuclear Repulsion	2002.45973908	Eh
Dispersion correction	-0.017408013	Eh

Report data

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