Phenthoate_CONF250_water

Title:	Phenthoate_CONF250_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381502
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_CONF250_water
S	0.638120	-0.475242	0.834939
S	3.445684	0.968614	1.598128
P	2.134633	0.827457	0.205261
O	-1.946031	-2.263918	-0.301223
O	1.398231	2.150806	-0.302283
O	2.619725	0.339503	-1.236514
O	-0.167976	-2.477591	-1.641482
C	-0.557653	-0.374044	-0.573874
C	-1.732648	0.504271	-0.254834
C	-0.870572	-1.821522	-0.911640
C	-2.146143	1.433439	-1.203232
C	-2.411062	0.428786	0.959679
C	-3.229624	2.266092	-0.951232
C	-3.490886	1.259346	1.211500
C	-3.905868	2.179398	0.255809
C	-2.302538	-3.655443	-0.446149
C	-1.490289	-4.538403	0.470346
C	0.778005	3.035351	0.639013
C	3.322126	-0.901180	-1.374528
H	-0.025292	0.023217	-1.439007
H	-1.618751	1.508783	-2.146449
H	-2.095982	-0.270583	1.723876
H	-3.539270	2.984317	-1.699004
H	-4.009559	1.190196	2.158617
H	-4.748107	2.828477	0.456357
H	-3.357178	-3.689949	-0.182255
H	-2.206241	-3.956700	-1.489391
H	-1.855702	-5.561995	0.385166
H	-0.431763	-4.542749	0.213275
H	-1.595863	-4.232985	1.511172
H	1.518785	3.470003	1.309762
H	0.014099	2.522034	1.224899
H	0.309364	3.824096	0.057397
H	4.181348	-0.945707	-0.705166
H	3.667255	-0.948879	-2.403430
H	2.661026	-1.745201	-1.178235

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	1.850640
S1	P3	2.081603
S2	P3	1.918035
P3	O6	1.597538
P3	O5	1.597229
O4	C10	1.313368
O4	C16	1.443760
O5	C18	1.432878
O6	C19	1.432379
O7	C10	1.206954
C8	C10	1.518946
C8	H20	1.090724
C8	C9	1.501278
C9	C11	1.390608
C9	C12	1.393193
C11	H21	1.083272
C11	C13	1.389513
C12	H22	1.082769
C12	C14	1.385375
C13	C15	1.386279
C13	H23	1.082077
C14	C15	1.389982
C14	H24	1.082051
C15	H25	1.082077
C16	H27	1.090130
C16	H26	1.087702
C16	C17	1.509745
C17	H28	1.090194
C17	H30	1.089837
C17	H29	1.089303
C18	H31	1.089762
C18	H32	1.091013
C18	H33	1.086287
C19	H34	1.090087
C19	H35	1.086291
C19	H36	1.089934

Solvation input


CPCM Dielectric	-0.02926319Eh
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	-1906.36122771	Eh
Nuclear Repulsion	2010.22893716	Eh
Electronic Energy	-3916.59016486	Eh
One Electron Energy	-6620.82097606	Eh
Two Electron Energy	2704.23081119	Eh
Potential Energy	-3807.31536501	Eh
Kinetic Energy	1900.95413730	Eh
Virial Ratio	2.00284441
Dispersion correction	-0.019112851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.20570	11.81784	-2.38786
y	-7.65817	7.49227	-0.16590
z	-2.38416	2.01719	-0.36697
μ [Debye]			6.15516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36122771	Eh
Final Single Point Energy	-1906.38034056
CPCM Dielectric	-0.02926319	Eh
Nuclear Repulsion	2010.22893716	Eh
Dispersion correction	-0.019112851	Eh

Report data

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