Phenthoate_CONF166_gas

Title:	Phenthoate_CONF166_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381584
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_CONF166_gas
S	1.409604	-0.355725	1.065670
S	1.958862	1.099888	-1.974765
P	1.879770	1.332996	-0.065763
O	-1.179510	-2.935930	-0.244226
O	3.244496	1.770866	0.654778
O	0.878302	2.440941	0.489892
O	-0.069142	-2.705919	1.688289
C	0.045259	-0.971771	0.018345
C	-1.132195	-0.031298	-0.040646
C	-0.384516	-2.304362	0.604418
C	-1.735930	0.424671	1.127123
C	-1.631675	0.375539	-1.270345
C	-2.831177	1.268889	1.061446
C	-2.728150	1.224016	-1.335782
C	-3.330517	1.671594	-0.170845
C	-1.760168	-4.171872	0.187814
C	-2.633715	-4.684067	-0.932507
C	4.459473	1.101840	0.339217
C	0.225336	3.404808	-0.327714
H	0.436432	-1.129183	-0.990508
H	-1.336221	0.130412	2.089846
H	-1.153924	0.037013	-2.180365
H	-3.295132	1.617497	1.974742
H	-3.107903	1.536331	-2.299662
H	-4.185357	2.333526	-0.220236
H	-0.970320	-4.885425	0.432529
H	-2.342762	-4.004084	1.096648
H	-3.422478	-3.974365	-1.179549
H	-2.053920	-4.882138	-1.834023
H	-3.106001	-5.617248	-0.626544
H	5.246389	1.603769	0.896236
H	4.674572	1.159532	-0.728419
H	4.424669	0.052256	0.638270
H	0.801169	4.330004	-0.347942
H	-0.749368	3.588018	0.117908
H	0.090067	3.043470	-1.346806

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	1.826976
S1	P3	2.086379
S2	P3	1.924807
P3	O5	1.604178
P3	O6	1.593497
O4	C16	1.432262
O4	C10	1.323288
O5	C18	1.422443
O6	C19	1.422633
O7	C10	1.198117
C8	C10	1.517889
C8	H20	1.093425
C8	C9	1.508101
C9	C11	1.391434
C9	C12	1.388221
C11	H21	1.083140
C11	C13	1.384407
C12	C14	1.387967
C12	H22	1.082119
C13	C15	1.389263
C13	H23	1.082077
C14	C15	1.385731
C14	H24	1.082043
C15	H25	1.082287
C16	H26	1.092201
C16	H27	1.092496
C16	C17	1.510148
C17	H30	1.089722
C17	H29	1.090012
C17	H28	1.089428
C18	H32	1.090616
C18	H33	1.091911
C18	H31	1.086941
C19	H35	1.087287
C19	H34	1.089945
C19	H36	1.089684

Total SCF energy

	Value	Units
Total Energy	-1906.34994593	Eh
Nuclear Repulsion	2026.78661094	Eh
Electronic Energy	-3933.13655688	Eh
One Electron Energy	-6653.75701987	Eh
Two Electron Energy	2720.62046299	Eh
Potential Energy	-3807.37499739	Eh
Kinetic Energy	1901.02505146	Eh
Virial Ratio	2.00280106
Dispersion correction	-0.019234726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.07464	12.23320	-0.84144
y	-6.20857	6.16014	-0.04843
z	-3.95584	3.62828	-0.32756
μ [Debye]			2.29841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.34994593	Eh
Final Single Point Energy	-1906.36918066
Nuclear Repulsion	2026.78661094	Eh
Dispersion correction	-0.019234726	Eh

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