Phenthoate_CONF330_gas

Title:	Phenthoate_CONF330_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381570
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_CONF330_gas
S	1.274791	-0.876788	0.719902
S	1.765790	0.797987	-2.237418
P	2.218442	0.631451	-0.373747
O	-1.587814	-2.898449	-0.877334
O	3.717690	0.220185	-0.008191
O	2.092348	1.990450	0.474052
O	-0.567017	-3.026135	1.115930
C	-0.245531	-1.089180	-0.276707
C	-1.275759	-0.022716	-0.008528
C	-0.797792	-2.455151	0.087379
C	-1.781000	0.168375	1.275580
C	-1.714960	0.795177	-1.041406
C	-2.707604	1.167994	1.519145
C	-2.638743	1.801599	-0.794210
C	-3.135326	1.991789	0.485316
C	-2.280438	-4.134781	-0.664476
C	-3.531836	-3.948338	0.165422
C	4.806833	0.993814	-0.503383
C	0.940701	2.817632	0.378550
H	0.034341	-1.075919	-1.332579
H	-1.434721	-0.455992	2.090260
H	-1.315684	0.659225	-2.037715
H	-3.093625	1.309017	2.520095
H	-2.966080	2.439097	-1.604975
H	-3.853657	2.777572	0.678944
H	-2.529191	-4.481681	-1.666362
H	-1.611417	-4.865733	-0.207764
H	-3.298705	-3.646332	1.185017
H	-4.192094	-3.202947	-0.277096
H	-4.076454	-4.891596	0.214977
H	4.881196	1.947097	0.020265
H	4.706205	1.176395	-1.574597
H	5.708875	0.414712	-0.324016
H	0.082617	2.356979	0.871465
H	0.684469	3.022953	-0.661926
H	1.181773	3.750757	0.882663

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	2.088380
S1	C8	1.830224
S2	P3	1.925071
P3	O5	1.597033
P3	O6	1.606717
O4	C16	1.433022
O4	C10	1.323374
O5	C18	1.424763
O6	C19	1.421141
O7	C10	1.198832
C8	C9	1.506863
C8	H20	1.092415
C8	C10	1.517705
C9	C11	1.393096
C9	C12	1.388770
C11	C13	1.384614
C11	H21	1.083257
C12	H22	1.081913
C12	C14	1.388296
C13	C15	1.389384
C13	H23	1.082035
C14	C15	1.385624
C14	H24	1.082078
C15	H25	1.082103
C16	H27	1.091085
C16	H26	1.089033
C16	C17	1.513106
C17	H28	1.088638
C17	H30	1.090321
C17	H29	1.089665
C18	H31	1.090177
C18	H32	1.091312
C18	H33	1.086836
C19	H36	1.087643
C19	H34	1.091547
C19	H35	1.091055

Total SCF energy

	Value	Units
Total Energy	-1906.35047602	Eh
Nuclear Repulsion	2014.90601366	Eh
Electronic Energy	-3921.25648968	Eh
One Electron Energy	-6629.90766657	Eh
Two Electron Energy	2708.65117689	Eh
Potential Energy	-3807.36716048	Eh
Kinetic Energy	1901.01668446	Eh
Virial Ratio	2.00280576
Dispersion correction	-0.019292673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.34944	13.53829	-0.81115
y	-0.00860	0.52858	0.51999
z	1.24801	-1.27494	-0.02694
μ [Debye]			2.45000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.35047602	Eh
Final Single Point Energy	-1906.36976869
Nuclear Repulsion	2014.90601366	Eh
Dispersion correction	-0.019292673	Eh

Report data

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