Phenthoate_CONF99_octanol

Title:	Phenthoate_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381531
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_CONF99_octanol
S	1.298244	-0.476115	0.647146
S	1.509596	1.410329	-2.198743
P	1.757069	1.338965	-0.296050
O	-1.424932	-2.807820	-0.721013
O	3.241502	1.546954	0.271297
O	0.947956	2.491381	0.448419
O	-0.303915	-2.784774	1.220792
C	-0.280470	-0.846856	-0.203933
C	-1.389555	0.102815	0.175054
C	-0.651933	-2.263018	0.193113
C	-2.075984	0.791806	-0.817700
C	-1.741735	0.292490	1.509593
C	-3.099549	1.668523	-0.481044
C	-2.762458	1.167852	1.843435
C	-3.443272	1.859640	0.848631
C	-1.925007	-4.142404	-0.500773
C	-0.894177	-5.197060	-0.829293
C	4.359768	0.887787	-0.329736
C	1.003125	2.697425	1.864086
H	-0.106414	-0.804711	-1.281320
H	-1.807016	0.650144	-1.856977
H	-1.212509	-0.235016	2.293988
H	-3.624522	2.204935	-1.260963
H	-3.027244	1.311291	2.883102
H	-4.237549	2.546349	1.111751
H	-2.288196	-4.238706	0.523258
H	-2.780922	-4.220052	-1.168439
H	-0.049943	-5.182477	-0.141200
H	-1.362022	-6.179835	-0.757975
H	-0.518205	-5.082610	-1.846223
H	4.273467	-0.197256	-0.253622
H	5.242438	1.211378	0.216000
H	4.462407	1.167824	-1.378168
H	0.139024	3.303154	2.125413
H	1.912684	3.231072	2.138366
H	0.954041	1.757367	2.415291

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	1.831426
S1	P3	2.096343
S2	P3	1.920046
P3	O5	1.602711
P3	O6	1.592784
O4	C16	1.442115
O4	C10	1.315281
O5	C18	1.430476
O6	C19	1.431646
O7	C10	1.203939
C8	H20	1.092170
C8	C10	1.516953
C8	C9	1.508501
C9	C12	1.393198
C9	C11	1.389768
C11	H21	1.082824
C11	C13	1.389120
C12	C14	1.385491
C12	H22	1.083337
C13	C15	1.386617
C13	H23	1.082408
C14	C15	1.389861
C14	H24	1.082402
C15	H25	1.082440
C16	H26	1.090789
C16	H27	1.088300
C16	C17	1.510905
C17	H30	1.090230
C17	H29	1.090785
C17	H28	1.089227
C18	H32	1.087035
C18	H33	1.090030
C18	H31	1.091128
C19	H36	1.090846
C19	H35	1.089636
C19	H34	1.087138

Solvation input


CPCM Dielectric	-0.02494650Eh
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	-1906.37060148	Eh
Nuclear Repulsion	2016.34184174	Eh
Electronic Energy	-3922.71244322	Eh
One Electron Energy	-6633.76242027	Eh
Two Electron Energy	2711.04997705	Eh
Potential Energy	-3807.32290705	Eh
Kinetic Energy	1900.95230557	Eh
Virial Ratio	2.00285031
Dispersion correction	-0.018846728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.56128	6.11597	-0.44530
y	-9.55263	9.02075	-0.53189
z	3.68409	-2.92929	0.75480
μ [Debye]			2.60571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.37060148	Eh
Final Single Point Energy	-1906.38944821
CPCM Dielectric	-0.0249465	Eh
Nuclear Repulsion	2016.34184174	Eh
Dispersion correction	-0.018846728	Eh

Report data

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