Famphur_CONF7_water

Title:	Famphur_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383750
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_CONF7_water
S	-3.652005	-0.538817	-0.303038
S	3.423438	-1.702393	0.705385
P	3.258314	0.013919	-0.130767
O	2.015821	0.942928	0.344486
O	-4.064913	-0.198574	-1.655592
O	-3.835245	-1.903079	0.168227
O	4.456484	1.036074	0.077318
O	3.047520	0.041819	-1.705974
N	-4.492564	0.457187	0.722354
C	-1.936779	-0.126030	-0.133732
C	-1.363366	0.799603	-0.996965
C	-1.196969	-0.708208	0.888298
C	0.703880	0.555693	0.180648
C	-0.028659	1.134864	-0.843936
C	0.133394	-0.360429	1.051258
C	-4.287487	0.207548	2.146096
C	-4.428806	1.877602	0.387343
C	5.089220	1.209007	1.351743
C	3.696279	-0.904914	-2.565773
H	-1.935588	1.253564	-1.794115
H	-1.638533	-1.433237	1.558058
H	0.435798	1.848675	-1.510928
H	0.715316	-0.795865	1.851256
H	-3.304450	0.532859	2.499049
H	-4.427838	-0.842337	2.384388
H	-5.043107	0.770387	2.690360
H	-5.172793	2.392942	0.991350
H	-4.679715	2.048287	-0.655390
H	-3.451733	2.320398	0.601819
H	5.923037	1.886554	1.193074
H	5.462749	0.260764	1.736235
H	4.400767	1.649377	2.072235
H	4.775106	-0.755881	-2.565907
H	3.308639	-0.728710	-3.564872
H	3.468241	-1.926337	-2.264994

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	1.658310
S1	C10	1.772303
S1	O5	1.454531
S1	O6	1.454950
S2	P3	1.916284
P3	O8	1.589494
P3	O4	1.622563
P3	O7	1.588619
O4	C13	1.377673
O7	C18	1.433325
O8	C19	1.434031
N9	C17	1.460779
N9	C16	1.459937
C10	C12	1.389531
C10	C11	1.389522
C11	C14	1.384652
C11	H20	1.081188
C12	H21	1.081307
C12	C15	1.384692
C13	C14	1.386299
C13	C15	1.386613
C14	H22	1.081723
C15	H23	1.080849
C16	H25	1.085698
C16	H26	1.088105
C16	H24	1.093967
C17	H29	1.093956
C17	H28	1.085993
C17	H27	1.088079
C18	H30	1.086046
C18	H31	1.089276
C18	H32	1.089496
C19	H33	1.089072
C19	H34	1.086053
C19	H35	1.088933

Solvation input


CPCM Dielectric	-0.03874344Eh
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	-1959.51878948	Eh
Nuclear Repulsion	2008.33571510	Eh
Electronic Energy	-3967.85450459	Eh
One Electron Energy	-6689.64308919	Eh
Two Electron Energy	2721.78858461	Eh
Potential Energy	-3913.17332062	Eh
Kinetic Energy	1953.65453114	Eh
Virial Ratio	2.00300169
Dispersion correction	-0.017505189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.51632	6.41681	1.90049
y	8.59777	-5.95415	2.64362
z	5.07631	-3.79075	1.28556
μ [Debye]			8.89747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.51878948	Eh
Final Single Point Energy	-1959.53629467
CPCM Dielectric	-0.03874344	Eh
Nuclear Repulsion	2008.3357151	Eh
Dispersion correction	-0.017505189	Eh

Report data

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