Sulfotep_CONF3_octanol

Title:	Sulfotep_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393234
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_octanol
S	-2.855915	1.455482	-0.164077
S	2.341332	0.181355	-1.502104
P	-1.446431	0.186718	-0.407301
P	1.516841	0.409112	0.213985
O	-0.060433	0.793939	0.196003
O	-1.140409	-0.160722	-1.915521
O	-1.571397	-1.232798	0.296994
O	2.068078	1.567318	1.150385
O	1.571844	-0.822423	1.211324
C	-0.709616	-1.429778	-2.460626
C	-2.338290	-1.463219	1.497749
C	1.639304	2.944262	1.109836
C	2.309475	-2.043436	1.013364
C	-1.892785	-2.267545	-2.874367
C	-1.715961	-0.849127	2.726453
C	1.848533	3.616985	-0.224253
C	1.365952	-3.214784	0.925532
H	-0.095210	-1.170392	-3.320644
H	-0.070285	-1.959967	-1.754612
H	-3.353749	-1.092740	1.345662
H	-2.385637	-2.547204	1.585798
H	0.593680	3.000546	1.417767
H	2.235072	3.432300	1.879508
H	2.923106	-1.968063	0.114185
H	2.978246	-2.137934	1.868877
H	-1.529917	-3.184417	-3.340560
H	-2.513889	-2.550364	-2.024839
H	-2.514888	-1.747865	-3.603349
H	-0.700509	-1.206647	2.892169
H	-1.702495	0.240308	2.681895
H	-2.313365	-1.132145	3.594044
H	1.209556	3.206955	-1.006233
H	1.594826	4.672430	-0.117114
H	2.885768	3.553718	-0.552294
H	0.733407	-3.294141	1.810440
H	0.729136	-3.154083	0.043177
H	1.949115	-4.133295	0.851382

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	1.911953
S2	P4	1.917451
P3	O5	1.629013
P3	O6	1.577686
P3	O7	1.589551
P4	O5	1.623640
P4	O8	1.588127
P4	O9	1.585682
O6	C10	1.446798
O7	C11	1.443271
O8	C12	1.442729
O9	C13	1.440195
C10	C14	1.507622
C10	H19	1.090092
C10	H18	1.088305
C11	H21	1.088585
C11	H20	1.091578
C11	C15	1.508017
C12	H22	1.091476
C12	H23	1.088814
C12	C16	1.508684
C13	C17	1.506654
C13	H25	1.089994
C13	H24	1.091214
C14	H27	1.089704
C14	H26	1.090717
C14	H28	1.090181
C15	H29	1.089231
C15	H30	1.090429
C15	H31	1.090736
C16	H34	1.089711
C16	H33	1.090784
C16	H32	1.089912
C17	H35	1.090630
C17	H36	1.089848
C17	H37	1.090523

Solvation input


CPCM Dielectric	-0.02235846Eh
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	-2172.46734557	Eh
Nuclear Repulsion	2150.28647960	Eh
Electronic Energy	-4322.75382517	Eh
One Electron Energy	-7274.60131178	Eh
Two Electron Energy	2951.84748662	Eh
Potential Energy	-4338.89972713	Eh
Kinetic Energy	2166.43238157	Eh
Virial Ratio	2.00278567
Dispersion correction	-0.021801700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24394	0.19341	0.43735
y	-13.11795	11.08539	-2.03256
z	5.35283	-4.15997	1.19286
μ [Debye]			6.09261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2172.46734557	Eh
Final Single Point Energy	-2172.48914727
CPCM Dielectric	-0.02235846	Eh
Nuclear Repulsion	2150.2864796	Eh
Dispersion correction	-0.021801700	Eh

Report data

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