Sulfotep_CONF2_water

Title:	Sulfotep_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393232
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_CONF2_water
S	-2.455067	1.807403	-0.258336
S	3.044244	0.403554	-0.990288
P	-1.448177	0.212689	-0.592006
P	1.518526	0.318478	0.166598
O	0.158690	0.427537	-0.719264
O	-1.784437	-0.400553	-2.012309
O	-1.579744	-0.970725	0.459801
O	1.349344	1.404716	1.310529
O	1.374018	-0.976147	1.072167
C	-1.088795	-1.490765	-2.663275
C	-2.364211	-0.901314	1.673970
C	0.933426	2.778273	1.125723
C	2.079534	-2.214811	0.843292
C	-1.700620	-2.829508	-2.337157
C	-1.536559	-0.438653	2.845314
C	1.749313	3.554918	0.123221
C	1.343277	-3.113654	-0.115246
H	-1.179988	-1.277401	-3.727000
H	-0.027384	-1.463219	-2.414251
H	-3.222123	-0.247034	1.516203
H	-2.735780	-1.912848	1.827514
H	-0.123283	2.787703	0.856798
H	1.029695	3.217123	2.116771
H	3.088151	-1.998009	0.488520
H	2.159532	-2.672092	1.827776
H	-1.208492	-3.591762	-2.941975
H	-1.572358	-3.105273	-1.291654
H	-2.763404	-2.851002	-2.577972
H	-0.699076	-1.106901	3.040681
H	-1.156150	0.572481	2.697598
H	-2.168401	-0.428416	3.733941
H	2.814219	3.526886	0.350235
H	1.599130	3.206252	-0.897842
H	1.425210	4.595487	0.165451
H	0.329357	-3.320581	0.225636
H	1.301433	-2.688882	-1.118034
H	1.872832	-4.064365	-0.182267

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	1.915274
S2	P4	1.916622
P3	O6	1.583160
P3	O7	1.588734
P3	O5	1.626154
P4	O9	1.586503
P4	O5	1.626591
P4	O8	1.586541
O6	C10	1.447839
O7	C11	1.447209
O8	C12	1.446997
O9	C13	1.443754
C10	H19	1.090580
C10	C14	1.507619
C10	H18	1.088738
C11	H20	1.090406
C11	C15	1.507020
C11	H21	1.088504
C12	H23	1.088133
C12	C16	1.507932
C12	H22	1.090433
C13	H25	1.088446
C13	H24	1.090951
C13	C17	1.506250
C14	H27	1.088841
C14	H28	1.089937
C14	H26	1.090425
C15	H30	1.090377
C15	H31	1.090407
C15	H29	1.089083
C16	H32	1.089195
C16	H33	1.089354
C16	H34	1.090692
C17	H35	1.089520
C17	H36	1.089847
C17	H37	1.090308

Solvation input


CPCM Dielectric	-0.02625442Eh
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	-2172.45571030	Eh
Nuclear Repulsion	2159.97741191	Eh
Electronic Energy	-4332.43312221	Eh
One Electron Energy	-7293.74373882	Eh
Two Electron Energy	2961.31061661	Eh
Potential Energy	-4338.88648615	Eh
Kinetic Energy	2166.43077585	Eh
Virial Ratio	2.00278104
Dispersion correction	-0.022648318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.51557	1.16730	-0.34827
y	-13.11585	10.98760	-2.12825
z	5.45346	-4.45361	0.99985
μ [Debye]			6.04203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2172.4557103	Eh
Final Single Point Energy	-2172.47835862
CPCM Dielectric	-0.02625442	Eh
Nuclear Repulsion	2159.97741191	Eh
Dispersion correction	-0.022648318	Eh

Report data

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