Phenthoate_CONF95_water

Title:	Phenthoate_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381491
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_CONF95_water
S	1.422056	-0.556469	0.467172
S	1.439646	1.708519	-2.089418
P	1.740175	1.397743	-0.218082
O	-1.217922	-2.814615	-1.166179
O	3.219737	1.636251	0.346987
O	0.863407	2.370265	0.690422
O	-0.116234	-2.984285	0.780629
C	-0.150477	-0.892221	-0.408619
C	-1.282757	-0.027326	0.088050
C	-0.472463	-2.355386	-0.183964
C	-1.620690	0.006174	1.439059
C	-1.987702	0.760794	-0.813496
C	-2.642348	0.831677	1.880545
C	-3.012653	1.586277	-0.369551
C	-3.338875	1.626624	0.977777
C	-1.731865	-4.160700	-1.082449
C	-3.000539	-4.217671	-0.267931
C	4.362200	1.123049	-0.349680
C	0.946281	2.388961	2.122041
H	0.008795	-0.716527	-1.474335
H	-1.074278	-0.596412	2.154292
H	-1.726628	0.740407	-1.863766
H	-2.893361	0.858245	2.932718
H	-3.550126	2.202385	-1.078320
H	-4.131271	2.276059	1.326140
H	-1.919909	-4.442421	-2.116142
H	-0.966568	-4.828555	-0.687359
H	-3.382453	-5.238656	-0.282699
H	-2.836495	-3.940652	0.772643
H	-3.769155	-3.568218	-0.685681
H	4.373468	0.033221	-0.339910
H	5.238732	1.493195	0.173505
H	4.381740	1.475369	-1.380037
H	0.076062	2.935003	2.475773
H	1.850113	2.902267	2.447164
H	0.926399	1.382687	2.541271

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	2.095165
S1	C8	1.831010
S2	P3	1.920624
P3	O6	1.593707
P3	O5	1.601653
O4	C16	1.443292
O4	C10	1.315806
O5	C18	1.433158
O6	C19	1.434138
O7	C10	1.205343
C8	C10	1.514925
C8	H20	1.091781
C8	C9	1.508901
C9	C11	1.393035
C9	C12	1.389556
C11	C13	1.385695
C11	H21	1.083159
C12	H22	1.082424
C12	C14	1.388897
C13	C15	1.389993
C13	H23	1.082027
C14	C15	1.386846
C14	H24	1.082044
C15	H25	1.082134
C16	H27	1.089865
C16	H26	1.087772
C16	C17	1.508714
C17	H28	1.090177
C17	H29	1.089240
C17	H30	1.089530
C18	H31	1.089930
C18	H33	1.089104
C18	H32	1.085836
C19	H35	1.089082
C19	H34	1.086540
C19	H36	1.090292

Solvation input


CPCM Dielectric	-0.02953482Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1906.36087964	Eh
Nuclear Repulsion	2027.27442616	Eh
Electronic Energy	-3933.63530580	Eh
One Electron Energy	-6655.79164677	Eh
Two Electron Energy	2722.15634097	Eh
Potential Energy	-3807.32914722	Eh
Kinetic Energy	1900.96826759	Eh
Virial Ratio	2.00283677
Dispersion correction	-0.019393677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.01373	10.51851	-0.49523
y	-8.11663	7.55379	-0.56284
z	5.19022	-4.44550	0.74472
μ [Debye]			2.68596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36087964	Eh
Final Single Point Energy	-1906.38027331
CPCM Dielectric	-0.02953482	Eh
Nuclear Repulsion	2027.27442616	Eh
Dispersion correction	-0.019393677	Eh

Report data

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