Phenthoate_CONF135_gas

Title:	Phenthoate_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381591
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_CONF135_gas
S	0.882417	-0.383611	0.852851
S	1.572399	1.310585	-2.021588
P	1.913128	1.164309	-0.137851
O	-0.476481	-2.852898	-0.834706
O	3.407417	0.854161	0.337244
O	1.713131	2.478141	0.741265
O	-1.833642	-2.353837	0.874642
C	-0.597195	-0.595142	-0.220676
C	-1.652106	0.431344	0.063036
C	-1.059390	-2.025801	0.022121
C	-2.082495	1.257526	-0.967827
C	-2.185512	0.603772	1.338714
C	-3.031738	2.243472	-0.733608
C	-3.133675	1.584924	1.570484
C	-3.558542	2.409920	0.536294
C	-0.735579	-4.254353	-0.690211
C	0.109830	-4.879420	0.398742
C	4.143053	-0.183460	-0.299449
C	0.512904	3.238529	0.644307
H	-0.243775	-0.504449	-1.250438
H	-1.659762	1.142488	-1.957919
H	-1.849757	-0.019668	2.155499
H	-3.353641	2.882156	-1.545469
H	-3.541867	1.709222	2.564831
H	-4.296476	3.178879	0.723421
H	-1.797776	-4.423598	-0.506887
H	-0.487406	-4.678611	-1.662088
H	1.171239	-4.704228	0.225954
H	-0.151953	-4.496757	1.383648
H	-0.053240	-5.957528	0.408534
H	5.131214	-0.185333	0.152841
H	4.233664	-0.002598	-1.371181
H	3.673831	-1.156518	-0.140509
H	-0.322643	2.718208	1.114769
H	0.260573	3.451808	-0.395146
H	0.696052	4.172029	1.170041

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	2.107110
S1	C8	1.840233
S2	P3	1.919885
P3	O5	1.598376
P3	O6	1.593423
O4	C16	1.432511
O4	C10	1.325905
O5	C18	1.422391
O6	C19	1.424126
O7	C10	1.197441
C8	C9	1.499001
C8	C10	1.522944
C8	H20	1.092493
C9	C12	1.393416
C9	C11	1.389421
C11	H21	1.082691
C11	C13	1.388528
C12	C14	1.383976
C12	H22	1.080993
C13	C15	1.384875
C13	H23	1.081969
C14	C15	1.389489
C14	H24	1.082034
C15	H25	1.082063
C16	H27	1.089096
C16	H26	1.091107
C16	C17	1.513685
C17	H30	1.090415
C17	H29	1.088578
C17	H28	1.089558
C18	H32	1.090656
C18	H33	1.091913
C18	H31	1.086753
C19	H34	1.090966
C19	H36	1.086905
C19	H35	1.090698

Total SCF energy

	Value	Units
Total Energy	-1906.35053361	Eh
Nuclear Repulsion	2018.64292241	Eh
Electronic Energy	-3924.99345602	Eh
One Electron Energy	-6637.18839079	Eh
Two Electron Energy	2712.19493477	Eh
Potential Energy	-3807.35890786	Eh
Kinetic Energy	1901.00837425	Eh
Virial Ratio	2.00281017
Dispersion correction	-0.019117570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.15354	5.18496	0.03141
y	-8.80570	8.35300	-0.45270
z	1.30916	-1.35102	-0.04186
μ [Debye]			1.15834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.35053361	Eh
Final Single Point Energy	-1906.36965118
Nuclear Repulsion	2018.64292241	Eh
Dispersion correction	-0.019117570	Eh

Report data

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