Sulfotep_CONF3_water

Title:	Sulfotep_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393231
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H20O5P2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Sulfotep_CONF3_water
S	-2.825992	1.476131	-0.134996
S	2.354874	0.173638	-1.487822
P	-1.436899	0.186832	-0.391920
P	1.537803	0.401430	0.231665
O	-0.043533	0.768957	0.214593
O	-1.144138	-0.152103	-1.905356
O	-1.587105	-1.235017	0.301175
O	2.072505	1.577984	1.156099
O	1.633956	-0.811885	1.246872
C	-0.678690	-1.412269	-2.450669
C	-2.336578	-1.452251	1.517647
C	1.614173	2.946961	1.098819
C	2.295717	-2.071064	1.009336
C	-1.839212	-2.273920	-2.876407
C	-1.672440	-0.859205	2.734425
C	1.804191	3.604067	-0.245759
C	1.290720	-3.187580	0.898837
H	-0.062019	-1.136280	-3.303430
H	-0.034977	-1.928226	-1.738779
H	-3.343875	-1.054022	1.385992
H	-2.409638	-2.534497	1.601376
H	0.569045	2.984151	1.409784
H	2.202981	3.457199	1.858550
H	2.908878	-2.003890	0.109640
H	2.960148	-2.221878	1.859090
H	-1.450627	-3.178240	-3.345176
H	-2.457246	-2.576393	-2.031969
H	-2.468511	-1.765305	-3.606496
H	-0.663381	-1.243925	2.876190
H	-1.632372	0.229518	2.693163
H	-2.258407	-1.131535	3.612646
H	1.167843	3.171850	-1.017533
H	1.533641	4.656073	-0.150891
H	2.840377	3.553287	-0.577996
H	0.649261	-3.244410	1.778804
H	0.665370	-3.082114	0.013221
H	1.826311	-4.133687	0.815947

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	P3	1.912559
S2	P4	1.917324
P3	O6	1.578314
P3	O5	1.627328
P3	O7	1.588898
P4	O8	1.588951
P4	O9	1.584937
P4	O5	1.623574
O6	C10	1.449837
O7	C11	1.445235
O8	C12	1.444800
O9	C13	1.442180
C10	H19	1.089663
C10	H18	1.087959
C10	C14	1.506820
C11	H21	1.087936
C11	H20	1.091131
C11	C15	1.507757
C12	H22	1.091043
C12	H23	1.088223
C12	C16	1.508571
C13	C17	1.506266
C13	H25	1.089172
C13	H24	1.090840
C14	H27	1.089280
C14	H26	1.090201
C14	H28	1.089833
C15	H30	1.090241
C15	H31	1.090318
C15	H29	1.089177
C16	H34	1.089331
C16	H33	1.090373
C16	H32	1.089672
C17	H35	1.090432
C17	H36	1.089266
C17	H37	1.090343

Solvation input


CPCM Dielectric	-0.02630581Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2172.45588449	Eh
Nuclear Repulsion	2152.81221839	Eh
Electronic Energy	-4325.26810288	Eh
One Electron Energy	-7279.65946304	Eh
Two Electron Energy	2954.39136016	Eh
Potential Energy	-4338.89678933	Eh
Kinetic Energy	2166.44090484	Eh
Virial Ratio	2.00277643
Dispersion correction	-0.022038092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03929	0.44615	0.40686
y	-13.13236	10.96594	-2.16642
z	5.04168	-3.84535	1.19633
μ [Debye]			6.37486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2172.45588449	Eh
Final Single Point Energy	-2172.47792258
CPCM Dielectric	-0.02630581	Eh
Nuclear Repulsion	2152.81221839	Eh
Dispersion correction	-0.022038092	Eh

Report data

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