Famphur_CONF11_water

Title:	Famphur_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383761
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_CONF11_water
S	-3.778086	-0.060945	-0.492476
S	4.843462	-0.978438	0.900263
P	3.319027	-0.260547	-0.002121
O	1.957059	-0.915863	0.570801
O	-3.936279	0.551191	-1.803515
O	-4.479559	-1.302774	-0.203392
O	3.117677	1.319479	0.064970
O	3.163391	-0.547537	-1.556989
N	-4.281789	1.053588	0.628139
C	-2.050799	-0.322806	-0.220874
C	-1.629929	-1.269376	0.706770
C	-1.124959	0.447800	-0.909438
C	0.648049	-0.660163	0.253503
C	-0.278866	-1.433859	0.943476
C	0.231127	0.282259	-0.677930
C	-4.250053	0.593927	2.014043
C	-3.705256	2.386439	0.470037
C	3.272280	2.037071	1.296262
C	4.220121	-0.232756	-2.475972
H	-2.337030	-1.887001	1.243364
H	-1.437514	1.180084	-1.640729
H	0.059729	-2.169424	1.660831
H	0.920914	0.895341	-1.237653
H	-3.234906	0.531490	2.417004
H	-4.739462	-0.369509	2.120060
H	-4.807123	1.311950	2.612476
H	-3.816373	2.744438	-0.549073
H	-2.650343	2.429680	0.756614
H	-4.258525	3.063668	1.117397
H	2.545088	1.705799	2.037509
H	3.097437	3.084348	1.067468
H	4.279534	1.916442	1.693273
H	4.337194	0.845396	-2.577872
H	3.933910	-0.657263	-3.433790
H	5.162926	-0.674645	-2.153639

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	1.455527
S1	C10	1.768010
S1	O6	1.455257
S1	N9	1.658818
S2	P3	1.911430
P3	O8	1.588773
P3	O4	1.616365
P3	O7	1.594216
O4	C13	1.370973
O7	C18	1.433499
O8	C19	1.435373
N9	C17	1.460780
N9	C16	1.460488
C10	C11	1.390557
C10	C12	1.387492
C11	C14	1.381469
C11	H20	1.081381
C12	H21	1.081072
C12	C15	1.385629
C13	C14	1.390626
C13	C15	1.389083
C14	H22	1.081804
C15	H23	1.079336
C16	H26	1.088120
C16	H24	1.093983
C16	H25	1.085804
C17	H28	1.094001
C17	H27	1.085862
C17	H29	1.088035
C18	H31	1.086143
C18	H32	1.089371
C18	H30	1.089953
C19	H33	1.089266
C19	H34	1.086065
C19	H35	1.089975

Solvation input


CPCM Dielectric	-0.04145988Eh
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	-1959.51860701	Eh
Nuclear Repulsion	2004.70213422	Eh
Electronic Energy	-3964.22074123	Eh
One Electron Energy	-6681.59467744	Eh
Two Electron Energy	2717.37393621	Eh
Potential Energy	-3913.15644239	Eh
Kinetic Energy	1953.63783538	Eh
Virial Ratio	2.00301016
Dispersion correction	-0.017802348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.44142	7.90364	1.46221
y	13.55833	-10.86403	2.69430
z	4.89879	-3.55042	1.34837
μ [Debye]			8.51233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.51860701	Eh
Final Single Point Energy	-1959.53640936
CPCM Dielectric	-0.04145988	Eh
Nuclear Repulsion	2004.70213422	Eh
Dispersion correction	-0.017802348	Eh

Report data

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