Phenthoate_CONF10_water

Title:	Phenthoate_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381530
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_CONF10_water
S	0.476848	1.288357	-0.386000
S	2.061977	-1.659373	-1.044233
P	2.240321	0.148270	-0.416156
O	-1.335160	-1.989075	0.802745
O	2.896889	0.212255	1.034147
O	3.209080	1.123390	-1.240425
O	0.027991	-0.600949	1.913700
C	-0.790038	-0.016745	-0.289208
C	-2.142731	0.654117	-0.273004
C	-0.625035	-0.889327	0.943204
C	-2.505093	1.499046	0.773852
C	-3.039598	0.420540	-1.308998
C	-3.753677	2.102010	0.780424
C	-4.289834	1.024034	-1.299196
C	-4.648288	1.865690	-0.255831
C	-1.307833	-2.975787	1.854702
C	-0.066957	-3.833826	1.787013
C	2.953945	1.418273	1.808989
C	3.052631	1.279756	-2.655108
H	-0.705727	-0.643392	-1.178042
H	-1.815552	1.689329	1.587623
H	-2.760219	-0.234267	-2.124947
H	-4.028084	2.757990	1.595873
H	-4.982581	0.836384	-2.108857
H	-5.621914	2.337799	-0.249350
H	-1.411298	-2.488755	2.824783
H	-2.200150	-3.573978	1.683362
H	0.841364	-3.269553	1.993340
H	-0.146026	-4.621604	2.536598
H	0.033362	-4.310806	0.812305
H	1.953459	1.756264	2.076422
H	3.479122	2.212030	1.278866
H	3.501382	1.174186	2.715216
H	2.095228	1.741884	-2.897733
H	3.129628	0.319670	-3.165490
H	3.857156	1.929272	-2.988614

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	2.100130
S1	C8	1.821444
S2	P3	1.921942
P3	O6	1.602739
P3	O5	1.593284
O4	C16	1.442554
O4	C10	1.316606
O5	C18	1.434613
O6	C19	1.431871
O7	C10	1.204769
C8	C9	1.509999
C8	H20	1.090789
C8	C10	1.519034
C9	C11	1.393240
C9	C12	1.390040
C11	C13	1.386568
C11	H21	1.083466
C12	H22	1.082865
C12	C14	1.388305
C13	H23	1.081927
C13	C15	1.389245
C14	C15	1.387618
C14	H24	1.081971
C15	H25	1.082070
C16	H26	1.090395
C16	H27	1.087851
C16	C17	1.510161
C17	H29	1.090286
C17	H28	1.089046
C17	H30	1.089784
C18	H32	1.089445
C18	H33	1.086514
C18	H31	1.089372
C19	H36	1.086443
C19	H34	1.090436
C19	H35	1.090038

Solvation input


CPCM Dielectric	-0.03044623Eh
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	-1906.36137958	Eh
Nuclear Repulsion	2019.07267582	Eh
Electronic Energy	-3925.43405539	Eh
One Electron Energy	-6639.89907085	Eh
Two Electron Energy	2714.46501546	Eh
Potential Energy	-3807.31821461	Eh
Kinetic Energy	1900.95683503	Eh
Virial Ratio	2.00284307
Dispersion correction	-0.017931133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.26992	5.92761	-1.34232
y	-2.41894	3.44549	1.02655
z	4.18173	-4.53419	-0.35247
μ [Debye]			4.38771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36137958	Eh
Final Single Point Energy	-1906.37931071
CPCM Dielectric	-0.03044623	Eh
Nuclear Repulsion	2019.07267582	Eh
Dispersion correction	-0.017931133	Eh

Report data

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