Sulfotep_CONF4_octanol

Title:	Sulfotep_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393233
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_CONF4_octanol
S	-2.872426	1.517796	-0.029501
S	2.282916	0.121313	-1.549627
P	-1.509509	0.201062	-0.278106
P	1.495856	0.389787	0.179500
O	-0.070356	0.810930	0.176179
O	-1.320842	-0.259525	-1.779560
O	-1.620242	-1.166551	0.524024
O	2.089528	1.553000	1.081548
O	1.543273	-0.825450	1.196491
C	-0.873467	-1.566396	-2.214312
C	-2.345616	-1.313085	1.763570
C	1.697322	2.940640	1.019980
C	2.211534	-2.085775	0.989624
C	-0.619588	-1.496445	-3.695065
C	-1.643494	-0.673633	2.934330
C	1.914687	3.584097	-0.327127
C	1.217952	-3.218253	1.017049
H	0.037258	-1.847610	-1.684453
H	-1.649885	-2.296352	-1.983632
H	-3.350241	-0.905540	1.637121
H	-2.434741	-2.389288	1.901246
H	0.656264	3.030631	1.335013
H	2.312794	3.424965	1.776234
H	2.757527	-2.067365	0.045012
H	2.938642	-2.180885	1.795957
H	-0.294128	-2.476593	-4.043501
H	-1.520949	-1.227839	-4.246542
H	0.164416	-0.778299	-3.932772
H	-0.639331	-1.071849	3.075381
H	-1.580896	0.410416	2.834265
H	-2.214875	-0.885645	3.838981
H	2.946451	3.483324	-0.662741
H	1.256276	3.181406	-1.096473
H	1.695490	4.648816	-0.235317
H	0.650601	-3.240138	1.948115
H	0.519868	-3.168553	0.181556
H	1.760635	-4.161204	0.938564

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	1.911318
S2	P4	1.918703
P3	O6	1.581803
P3	O5	1.627721
P3	O7	1.589352
P4	O8	1.587199
P4	O9	1.585345
P4	O5	1.621848
O6	C10	1.448125
O7	C11	1.443646
O8	C12	1.443316
O9	C13	1.441453
C10	H19	1.090355
C10	C14	1.503987
C10	H18	1.090528
C11	H21	1.088628
C11	H20	1.091491
C11	C15	1.507499
C12	H22	1.091396
C12	H23	1.088713
C12	C16	1.508636
C13	H25	1.089910
C13	C17	1.506806
C13	H24	1.091210
C14	H28	1.089450
C14	H26	1.089964
C14	H27	1.090288
C15	H29	1.089410
C15	H30	1.090456
C15	H31	1.090788
C16	H32	1.089646
C16	H34	1.090918
C16	H33	1.089752
C17	H35	1.090527
C17	H36	1.089881
C17	H37	1.090789

Solvation input


CPCM Dielectric	-0.02231306Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2172.46818980	Eh
Nuclear Repulsion	2148.38219598	Eh
Electronic Energy	-4320.85038578	Eh
One Electron Energy	-7270.76165125	Eh
Two Electron Energy	2949.91126547	Eh
Potential Energy	-4338.89912259	Eh
Kinetic Energy	2166.43093278	Eh
Virial Ratio	2.00278673
Dispersion correction	-0.021719157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.09566	-2.60102	0.49465
y	-11.28773	9.32109	-1.96664
z	4.05692	-2.74341	1.31351
μ [Debye]			6.14130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2172.4681898	Eh
Final Single Point Energy	-2172.48990896
CPCM Dielectric	-0.02231306	Eh
Nuclear Repulsion	2148.38219598	Eh
Dispersion correction	-0.021719157	Eh

Report data

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