Phenthoate_CONF199_gas

Title:	Phenthoate_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381579
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_CONF199_gas
S	0.989976	-0.414446	1.059237
S	1.743560	0.986498	-1.982032
P	1.965893	1.052595	-0.073478
O	-0.524894	-3.091634	-0.564006
O	3.428416	0.806010	0.520042
O	1.625690	2.468741	0.599293
O	-1.416945	-2.448927	1.387750
C	-0.417452	-0.805313	-0.059663
C	-1.523313	0.207091	0.028535
C	-0.859634	-2.200469	0.356240
C	-2.130702	0.528920	1.240650
C	-1.932252	0.859180	-1.128801
C	-3.129613	1.486424	1.285623
C	-2.931906	1.821497	-1.081208
C	-3.532140	2.137957	0.126178
C	-0.843221	-4.466302	-0.314897
C	-2.270654	-4.794352	-0.695186
C	4.520755	1.605713	0.074801
C	0.446371	3.194187	0.274202
H	-0.016354	-0.838540	-1.073912
H	-1.814745	0.038713	2.150971
H	-1.451468	0.629047	-2.070990
H	-3.594820	1.728807	2.232006
H	-3.235267	2.325221	-1.989445
H	-4.309364	2.889801	0.167571
H	-0.140582	-5.024147	-0.932448
H	-0.649294	-4.713564	0.729854
H	-2.986672	-4.271434	-0.063490
H	-2.471325	-4.541280	-1.735985
H	-2.439850	-5.864722	-0.574431
H	5.425439	1.134831	0.450408
H	4.452363	2.619442	0.470189
H	4.562857	1.643710	-1.014961
H	0.588296	4.205911	0.647072
H	-0.428119	2.754060	0.755610
H	0.282698	3.224824	-0.803832

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	2.094676
S1	C8	1.839991
S2	P3	1.922597
P3	O5	1.597512
P3	O6	1.604316
O4	C16	1.432864
O4	C10	1.324039
O5	C18	1.425121
O6	C19	1.422234
O7	C10	1.198474
C8	H20	1.091185
C8	C10	1.521499
C8	C9	1.501889
C9	C11	1.393455
C9	C12	1.389920
C11	C13	1.384435
C11	H21	1.081118
C12	H22	1.082513
C12	C14	1.388390
C13	C15	1.389545
C13	H23	1.082039
C14	C15	1.384994
C14	H24	1.081971
C15	H25	1.082155
C16	H27	1.090986
C16	C17	1.513209
C16	H26	1.089156
C17	H28	1.088653
C17	H29	1.089760
C17	H30	1.090367
C18	H31	1.086860
C18	H32	1.090255
C18	H33	1.091237
C19	H36	1.090818
C19	H34	1.087548
C19	H35	1.090962

Total SCF energy

	Value	Units
Total Energy	-1906.34968880	Eh
Nuclear Repulsion	2007.18949899	Eh
Electronic Energy	-3913.53918779	Eh
One Electron Energy	-6614.47421421	Eh
Two Electron Energy	2700.93502642	Eh
Potential Energy	-3807.35540320	Eh
Kinetic Energy	1901.00571440	Eh
Virial Ratio	2.00281113
Dispersion correction	-0.018871096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.19458	10.05105	-0.14353
y	-3.27536	3.57097	0.29562
z	-2.26845	2.09050	-0.17795
μ [Debye]			0.94989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.3496888	Eh
Final Single Point Energy	-1906.36855989
Nuclear Repulsion	2007.18949899	Eh
Dispersion correction	-0.018871096	Eh

Report data

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