Phenthoate_CONF251_octanol

Title:	Phenthoate_CONF251_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381545
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_CONF251_octanol
S	0.466864	-0.453571	0.952268
S	3.393095	0.857390	1.493309
P	1.998205	0.728600	0.182551
O	-0.399908	-2.614505	-1.080965
O	1.314716	2.066402	-0.355889
O	2.366524	0.139870	-1.256840
O	-2.390521	-2.165438	-0.159852
C	-0.764395	-0.403593	-0.430831
C	-1.815334	0.641377	-0.213905
C	-1.301722	-1.821293	-0.535408
C	-2.012314	1.609553	-1.192179
C	-2.580760	0.687401	0.949810
C	-2.960887	2.609247	-1.016831
C	-3.527489	1.684111	1.124368
C	-3.720250	2.648791	0.142189
C	-0.649027	-4.032362	-1.111235
C	-0.341875	-4.677223	0.219745
C	0.794021	3.028581	0.566523
C	3.052807	-1.111753	-1.355767
H	-0.215057	-0.193748	-1.350947
H	-1.419013	1.587665	-2.098539
H	-2.433870	-0.044764	1.734253
H	-3.100481	3.357860	-1.786087
H	-4.115495	1.711221	2.032732
H	-4.457634	3.428461	0.284102
H	-1.673820	-4.228675	-1.429139
H	0.018738	-4.406959	-1.884931
H	-0.459479	-5.757511	0.126712
H	0.685044	-4.479579	0.528998
H	-1.013817	-4.339288	1.008551
H	1.595670	3.475020	1.155705
H	0.055790	2.585591	1.237349
H	0.313558	3.800830	-0.028244
H	2.470052	-1.921548	-0.914310
H	4.028767	-1.063474	-0.872079
H	3.187116	-1.308258	-2.416119

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	2.082066
S1	C8	1.852420
S2	P3	1.918435
P3	O6	1.598158
P3	O5	1.595866
O4	C16	1.439894
O4	C10	1.319123
O5	C18	1.430998
O6	C19	1.430850
O7	C10	1.202065
C8	C9	1.497829
C8	C10	1.519714
C8	H20	1.091980
C9	C12	1.393638
C9	C11	1.390391
C11	H21	1.083501
C11	C13	1.389218
C12	C14	1.385712
C12	H22	1.083048
C13	C15	1.386190
C13	H23	1.082434
C14	C15	1.390122
C14	H24	1.082410
C15	H25	1.082479
C16	H26	1.090781
C16	H27	1.088503
C16	C17	1.510528
C17	H29	1.090533
C17	H30	1.089918
C17	H28	1.090646
C18	H31	1.090451
C18	H32	1.091436
C18	H33	1.086720
C19	H35	1.090313
C19	H36	1.086738
C19	H34	1.090988

Solvation input


CPCM Dielectric	-0.02582458Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1906.37208603	Eh
Nuclear Repulsion	2019.34683125	Eh
Electronic Energy	-3925.71891728	Eh
One Electron Energy	-6638.84053259	Eh
Two Electron Energy	2713.12161532	Eh
Potential Energy	-3807.32142739	Eh
Kinetic Energy	1900.94934137	Eh
Virial Ratio	2.00285265
Dispersion correction	-0.019672129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.16470	7.69124	-0.47345
y	-7.86743	7.39668	-0.47075
z	-4.63213	3.29565	-1.33648
μ [Debye]			3.79737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.37208603	Eh
Final Single Point Energy	-1906.39175816
CPCM Dielectric	-0.02582458	Eh
Nuclear Repulsion	2019.34683125	Eh
Dispersion correction	-0.019672129	Eh

Report data

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