Phenthoate_CONF123_gas

Title:	Phenthoate_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381593
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_CONF123_gas
S	1.274837	-0.851016	0.196944
S	1.622487	2.163992	-1.362377
P	1.840172	1.160460	0.262711
O	-0.627753	-2.890084	-0.162351
O	3.333682	1.003589	0.825845
O	1.102363	1.709946	1.563367
O	-1.411261	-2.224006	-2.154319
C	-0.260227	-0.644520	-0.780604
C	-1.312997	0.168233	-0.067556
C	-0.826726	-2.008593	-1.132529
C	-1.689609	-0.120137	1.240531
C	-1.936342	1.211056	-0.741404
C	-2.684312	0.619479	1.857860
C	-2.931752	1.952844	-0.121127
C	-3.309762	1.657266	1.178634
C	-1.164351	-4.208439	-0.328089
C	-2.632022	-4.273273	0.032571
C	4.402035	0.706736	-0.064909
C	0.394643	2.943983	1.616162
H	0.004691	-0.151786	-1.717604
H	-1.189695	-0.911835	1.783074
H	-1.634323	1.449415	-1.752871
H	-2.971278	0.387882	2.875166
H	-3.407888	2.763931	-0.656017
H	-4.086445	2.233994	1.663615
H	-0.995087	-4.554620	-1.348935
H	-0.571870	-4.828171	0.343413
H	-2.807403	-3.906360	1.043535
H	-3.243597	-3.696655	-0.658912
H	-2.968125	-5.309732	-0.009096
H	4.278906	-0.277045	-0.522006
H	5.312969	0.711965	0.528203
H	4.476926	1.455987	-0.853720
H	-0.459644	2.791662	2.271279
H	0.039086	3.249013	0.632457
H	1.037793	3.724122	2.023474

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	1.831574
S1	P3	2.090446
S2	P3	1.922336
P3	O5	1.603839
P3	O6	1.593111
O4	C10	1.325844
O4	C16	1.432992
O5	C18	1.422302
O6	C19	1.423553
O7	C10	1.196720
C8	C10	1.518377
C8	H20	1.091301
C8	C9	1.509082
C9	C12	1.389284
C9	C11	1.391433
C11	H21	1.082152
C11	C13	1.384760
C12	H22	1.082172
C12	C14	1.387744
C13	C15	1.389078
C13	H23	1.082080
C14	C15	1.385509
C14	H24	1.081977
C15	H25	1.082154
C16	H26	1.091154
C16	C17	1.512725
C16	H27	1.089044
C17	H30	1.090389
C17	H28	1.089693
C17	H29	1.088421
C18	H32	1.087019
C18	H31	1.091752
C18	H33	1.090508
C19	H36	1.090028
C19	H34	1.087284
C19	H35	1.089559

Total SCF energy

	Value	Units
Total Energy	-1906.34817728	Eh
Nuclear Repulsion	2038.45630184	Eh
Electronic Energy	-3944.80447912	Eh
One Electron Energy	-6677.00157893	Eh
Two Electron Energy	2732.19709981	Eh
Potential Energy	-3807.37962774	Eh
Kinetic Energy	1901.03145045	Eh
Virial Ratio	2.00279676
Dispersion correction	-0.019992048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.84586	10.67203	-0.17383
y	-6.18327	5.84685	-0.33642
z	4.62951	-3.61168	1.01783
μ [Debye]			2.76035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.34817728	Eh
Final Single Point Energy	-1906.36816933
Nuclear Repulsion	2038.45630184	Eh
Dispersion correction	-0.019992048	Eh

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