Phenthoate_CONF305_octanol

Title:	Phenthoate_CONF305_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381539
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_CONF305_octanol
S	0.098175	0.494701	1.090966
S	3.234279	0.111086	2.058197
P	2.083289	0.276977	0.530012
O	-0.800830	-1.941421	-0.246557
O	2.416778	1.481424	-0.477621
O	2.005689	-0.940638	-0.502679
O	-0.853021	-1.144144	-2.335458
C	-0.745143	0.409424	-0.537956
C	-2.154157	0.929534	-0.384199
C	-0.786540	-0.983924	-1.142992
C	-3.040137	0.368480	0.533143
C	-2.585904	1.967055	-1.203649
C	-4.337337	0.849501	0.630263
C	-3.886714	2.440980	-1.109841
C	-4.764951	1.884027	-0.191789
C	-0.769529	-3.310442	-0.688656
C	-0.235799	-4.144373	0.447726
C	2.674964	2.793001	0.026385
C	3.185720	-1.400259	-1.178217
H	-0.210711	1.051089	-1.239209
H	-2.727943	-0.444138	1.178367
H	-1.902687	2.406228	-1.920325
H	-5.017661	0.410691	1.348580
H	-4.212002	3.246577	-1.755313
H	-5.779392	2.253827	-0.116668
H	-1.781151	-3.611931	-0.967782
H	-0.132366	-3.403953	-1.569099
H	-0.220152	-5.191699	0.145852
H	0.784162	-3.856319	0.705193
H	-0.856244	-4.064065	1.340707
H	1.818940	3.179952	0.582389
H	2.853380	3.430215	-0.836266
H	3.555827	2.801879	0.668680
H	4.007669	-1.550591	-0.477060
H	3.489727	-0.697103	-1.952715
H	2.930500	-2.352496	-1.635651

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	2.074307
S1	C8	1.836258
S2	P3	1.920325
P3	O5	1.605376
P3	O6	1.598455
O4	C10	1.311717
O4	C16	1.438975
O5	C18	1.428606
O6	C19	1.435297
O7	C10	1.205017
C8	C10	1.519606
C8	C9	1.509793
C8	H20	1.090462
C9	C12	1.390810
C9	C11	1.393291
C11	H21	1.083571
C11	C13	1.386918
C12	H22	1.083182
C12	C14	1.387628
C13	H23	1.082300
C13	C15	1.388837
C14	H24	1.082328
C14	C15	1.387197
C15	H25	1.082352
C16	C17	1.507207
C16	H26	1.091873
C16	H27	1.090826
C17	H29	1.090681
C17	H28	1.090075
C17	H30	1.090329
C18	H32	1.087217
C18	H31	1.091627
C18	H33	1.090202
C19	H35	1.089356
C19	H36	1.086802
C19	H34	1.090789

Solvation input


CPCM Dielectric	-0.02678250Eh
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	-1906.37127381	Eh
Nuclear Repulsion	2011.91544245	Eh
Electronic Energy	-3918.28671625	Eh
One Electron Energy	-6624.42735536	Eh
Two Electron Energy	2706.14063911	Eh
Potential Energy	-3807.32059476	Eh
Kinetic Energy	1900.94932095	Eh
Virial Ratio	2.00285223
Dispersion correction	-0.018288171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.23353	4.74580	-0.48773
y	-6.41680	6.58407	0.16727
z	-6.53645	5.64826	-0.88819
μ [Debye]			2.61045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.37127381	Eh
Final Single Point Energy	-1906.38956198
CPCM Dielectric	-0.0267825	Eh
Nuclear Repulsion	2011.91544245	Eh
Dispersion correction	-0.018288171	Eh

Report data

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