Phenthoate_CONF123_water

Title:	Phenthoate_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381526
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_water
S	1.258947	-0.861536	0.097420
S	1.613632	2.189149	-1.412994
P	1.769378	1.158399	0.205183
O	-0.570839	-2.955297	-0.282382
O	3.230391	1.051508	0.853261
O	0.912974	1.651406	1.458167
O	-1.512613	-2.251441	-2.189586
C	-0.291515	-0.689148	-0.869984
C	-1.350177	0.103010	-0.141759
C	-0.847951	-2.058588	-1.202848
C	-1.777773	-0.259831	1.133475
C	-1.905065	1.217841	-0.758217
C	-2.742425	0.493394	1.782834
C	-2.871173	1.972389	-0.105017
C	-3.290168	1.612853	1.166658
C	-1.191076	-4.256288	-0.365048
C	-2.603143	-4.221457	0.168333
C	4.381788	0.794777	0.041581
C	0.507179	3.015625	1.624691
H	-0.046846	-0.195419	-1.811681
H	-1.344823	-1.115797	1.635355
H	-1.572557	1.505260	-1.747127
H	-3.065497	0.209102	2.775550
H	-3.290190	2.843520	-0.591108
H	-4.038521	2.202493	1.679610
H	-1.150485	-4.624703	-1.390134
H	-0.558676	-4.894261	0.248363
H	-2.632457	-3.833344	1.186519
H	-3.265761	-3.620599	-0.453344
H	-2.997690	-5.237563	0.187487
H	4.365230	-0.221412	-0.353520
H	5.249251	0.913326	0.684966
H	4.447494	1.502696	-0.784487
H	-0.265107	3.015331	2.389388
H	0.099405	3.425430	0.701545
H	1.344436	3.629541	1.955341

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	1.835625
S1	P3	2.086214
S2	P3	1.924889
P3	O5	1.601871
P3	O6	1.595761
O4	C10	1.314586
O4	C16	1.443643
O5	C18	1.431939
O6	C19	1.433002
O7	C10	1.205247
C8	C10	1.515185
C8	H20	1.091066
C8	C9	1.509500
C9	C12	1.389521
C9	C11	1.393095
C11	H21	1.082593
C11	C13	1.385485
C12	H22	1.082180
C12	C14	1.389020
C13	C15	1.390282
C13	H23	1.081981
C14	C15	1.386355
C14	H24	1.082002
C15	H25	1.082048
C16	C17	1.509848
C16	H26	1.090036
C16	H27	1.087756
C17	H28	1.090043
C17	H30	1.090186
C17	H29	1.089300
C18	H32	1.086504
C18	H31	1.090422
C18	H33	1.089888
C19	H36	1.089597
C19	H34	1.086824
C19	H35	1.089228

Solvation input


CPCM Dielectric	-0.02844979Eh
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	-1906.35810879	Eh
Nuclear Repulsion	2037.59956823	Eh
Electronic Energy	-3943.95767703	Eh
One Electron Energy	-6676.34168901	Eh
Two Electron Energy	2732.38401198	Eh
Potential Energy	-3807.34027135	Eh
Kinetic Energy	1900.98216255	Eh
Virial Ratio	2.00282798
Dispersion correction	-0.020049015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.96434	10.03609	0.07175
y	-5.63545	5.28350	-0.35195
z	5.88310	-4.26769	1.61541
μ [Debye]			4.20632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.35810879	Eh
Final Single Point Energy	-1906.37815781
CPCM Dielectric	-0.02844979	Eh
Nuclear Repulsion	2037.59956823	Eh
Dispersion correction	-0.020049015	Eh

Report data

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