Sulfotep_CONF4_gas

Title:	Sulfotep_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393236
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_gas
S	-2.905327	1.429030	0.272391
S	2.144998	-0.216177	-1.324091
P	-1.505801	0.202549	-0.125014
P	1.475870	0.338653	0.381986
O	-0.085673	0.767006	0.448405
O	-1.233640	-0.079897	-1.656291
O	-1.599576	-1.264834	0.504480
O	2.132383	1.616017	1.060016
O	1.607220	-0.719739	1.563547
C	-1.023728	-1.360872	-2.274350
C	-2.368341	-1.542224	1.683939
C	1.776627	2.970510	0.746533
C	2.307002	-1.963504	1.446193
C	-0.703406	-1.123475	-3.727978
C	-1.758204	-0.958427	2.937434
C	1.990846	3.350179	-0.702503
C	1.372870	-3.090302	1.074428
H	-0.197494	-1.879617	-1.787603
H	-1.927042	-1.964216	-2.164239
H	-3.385760	-1.171045	1.542710
H	-2.407343	-2.629797	1.736515
H	0.740776	3.148146	1.043457
H	2.413638	3.571991	1.393533
H	3.111365	-1.875188	0.713382
H	2.758459	-2.132924	2.423675
H	-0.545387	-2.081553	-4.223556
H	-1.516583	-0.609229	-4.238846
H	0.205743	-0.533511	-3.832937
H	-0.723040	-1.270144	3.066792
H	-1.792916	0.130439	2.927297
H	-2.327521	-1.297864	3.803202
H	3.007372	3.135419	-1.028403
H	1.304345	2.836149	-1.373874
H	1.817251	4.421184	-0.811666
H	0.553246	-3.184115	1.786421
H	0.952036	-2.941816	0.080963
H	1.923100	-4.031484	1.067802

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	1.902856
S2	P4	1.914750
P3	O6	1.580714
P3	O5	1.632233
P3	O7	1.599459
P4	O8	1.588204
P4	O9	1.591708
P4	O5	1.620591
O6	C10	1.437692
O7	C11	1.434945
O8	C12	1.435091
O9	C13	1.431928
C10	H19	1.091845
C10	H18	1.090267
C10	C14	1.507315
C11	H20	1.092182
C11	H21	1.089541
C11	C15	1.511402
C12	H22	1.092111
C12	H23	1.089115
C12	C16	1.513190
C13	C17	1.510128
C13	H25	1.089948
C13	H24	1.091701
C14	H28	1.088864
C14	H27	1.089354
C14	H26	1.090175
C15	H30	1.089466
C15	H31	1.090364
C15	H29	1.088791
C16	H32	1.088879
C16	H34	1.090460
C16	H33	1.089151
C17	H35	1.089733
C17	H36	1.089092
C17	H37	1.090239

Total SCF energy

	Value	Units
Total Energy	-2172.44685090	Eh
Nuclear Repulsion	2156.43813154	Eh
Electronic Energy	-4328.88498243	Eh
One Electron Energy	-7286.44566264	Eh
Two Electron Energy	2957.56068021	Eh
Potential Energy	-4338.93494137	Eh
Kinetic Energy	2166.48809048	Eh
Virial Ratio	2.00275042
Dispersion correction	-0.021514185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.20197	-2.82557	0.37640
y	-10.53022	9.37348	-1.15674
z	0.69842	-0.13649	0.56193
μ [Debye]			3.40590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2172.4468509	Eh
Final Single Point Energy	-2172.46836508
Nuclear Repulsion	2156.43813154	Eh
Dispersion correction	-0.021514185	Eh

Report data

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