Phenthoate_CONF151_gas

Title:	Phenthoate_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381586
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H17O4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phenthoate_CONF151_gas
S	1.144599	-0.849789	0.230251
S	1.725453	2.109628	-1.369815
P	1.811681	1.132846	0.284015
O	-0.777267	-2.834486	-0.254215
O	3.266345	0.907393	0.920521
O	1.054478	1.755976	1.538275
O	-1.504971	-2.116297	-2.244589
C	-0.321108	-0.591627	-0.837075
C	-1.372194	0.278504	-0.193791
C	-0.928619	-1.931798	-1.212448
C	-1.849024	0.012894	1.086329
C	-1.890286	1.353676	-0.904223
C	-2.838434	0.808503	1.639292
C	-2.879096	2.152421	-0.347884
C	-3.357085	1.880403	0.923969
C	-1.340179	-4.133484	-0.473904
C	-0.983022	-4.992055	0.714423
C	4.343890	0.482649	0.094424
C	0.371322	3.003763	1.533184
H	0.020032	-0.122286	-1.761567
H	-1.432287	-0.806621	1.657434
H	-1.510762	1.572328	-1.893704
H	-3.205043	0.593965	2.634505
H	-3.272109	2.988726	-0.910690
H	-4.129188	2.501100	1.359280
H	-2.422263	-4.046054	-0.591629
H	-0.942649	-4.554208	-1.399916
H	-1.393455	-5.991805	0.576287
H	0.096310	-5.086196	0.828609
H	-1.392076	-4.586730	1.639073
H	5.221464	0.423318	0.733611
H	4.526632	1.195337	-0.710914
H	4.151717	-0.501127	-0.339421
H	-0.586430	2.852645	2.025736
H	0.198203	3.367654	0.520693
H	0.958870	3.738217	2.083080

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	C8	1.831428
S1	P3	2.092542
S2	P3	1.922678
P3	O5	1.603751
P3	O6	1.592110
O4	C10	1.325128
O4	C16	1.432665
O5	C18	1.422655
O6	C19	1.422568
O7	C10	1.196468
C8	C10	1.518563
C8	H20	1.091487
C8	C9	1.508550
C9	C12	1.388930
C9	C11	1.391626
C11	H21	1.082329
C11	C13	1.384808
C12	H22	1.082090
C12	C14	1.387534
C13	C15	1.389120
C13	H23	1.082071
C14	C15	1.385669
C14	H24	1.081950
C15	H25	1.082083
C16	H27	1.092033
C16	H26	1.091975
C16	C17	1.508916
C17	H28	1.089512
C17	H30	1.089308
C17	H29	1.089430
C18	H31	1.087298
C18	H33	1.092230
C18	H32	1.090820
C19	H36	1.089505
C19	H34	1.087535
C19	H35	1.089736

Total SCF energy

	Value	Units
Total Energy	-1906.34848306	Eh
Nuclear Repulsion	2031.76671598	Eh
Electronic Energy	-3938.11519904	Eh
One Electron Energy	-6663.56933045	Eh
Two Electron Energy	2725.45413140	Eh
Potential Energy	-3807.37753071	Eh
Kinetic Energy	1901.02904765	Eh
Virial Ratio	2.00279819
Dispersion correction	-0.019505968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.35786	7.23532	-0.12254
y	-7.71989	7.31681	-0.40307
z	5.71683	-4.67941	1.03742
μ [Debye]			2.84605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.34848306	Eh
Final Single Point Energy	-1906.36798903
Nuclear Repulsion	2031.76671598	Eh
Dispersion correction	-0.019505968	Eh

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