Phenthoate_CONF140_water

Title:	Phenthoate_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381520
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_CONF140_water
S	1.397497	-0.614459	0.644303
S	1.653137	1.582646	-1.961193
P	1.784972	1.309542	-0.060284
O	-1.313290	-2.848450	-0.975323
O	3.221051	1.560182	0.607191
O	0.857671	2.222779	0.865242
O	-0.100277	-3.032149	0.903910
C	-0.104723	-0.968748	-0.340340
C	-1.248359	-0.045799	-0.002198
C	-0.487566	-2.406679	-0.051256
C	-1.692395	0.083178	1.311520
C	-1.853004	0.699930	-1.006279
C	-2.720841	0.959766	1.615708
C	-2.884776	1.578550	-0.699722
C	-3.317412	1.712923	0.610759
C	-1.898171	-4.159424	-0.824079
C	-3.102154	-4.125025	0.085849
C	4.407020	1.031882	0.000527
C	0.318575	3.471974	0.414190
H	0.148133	-0.873591	-1.398927
H	-1.223419	-0.487081	2.104364
H	-1.508084	0.605703	-2.027874
H	-3.056229	1.058651	2.639650
H	-3.343496	2.162148	-1.487004
H	-4.115302	2.402882	0.851821
H	-2.182813	-4.444006	-1.834936
H	-1.145397	-4.866561	-0.474872
H	-3.851549	-3.420663	-0.275336
H	-3.557094	-5.115588	0.104993
H	-2.839033	-3.861161	1.109990
H	4.386804	-0.058633	-0.027942
H	5.241953	1.355619	0.616426
H	4.534541	1.416697	-1.011328
H	-0.404305	3.779331	1.165460
H	-0.183153	3.363364	-0.546617
H	1.100110	4.227404	0.332025

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	2.085272
S1	C8	1.830767
S2	P3	1.924947
P3	O6	1.597025
P3	O5	1.603330
O4	C16	1.443473
O4	C10	1.315630
O5	C18	1.433061
O6	C19	1.433374
O7	C10	1.205632
C8	H20	1.092519
C8	C10	1.515844
C8	C9	1.508005
C9	C11	1.392716
C9	C12	1.389203
C11	C13	1.385149
C11	H21	1.083391
C12	H22	1.082361
C12	C14	1.389426
C13	C15	1.390347
C13	H23	1.081998
C14	C15	1.386575
C14	H24	1.082046
C15	H25	1.082027
C16	H27	1.090255
C16	H26	1.088044
C16	C17	1.509545
C17	H30	1.089826
C17	H29	1.090207
C17	H28	1.090034
C18	H32	1.086853
C18	H31	1.091074
C18	H33	1.090043
C19	H34	1.086936
C19	H36	1.090056
C19	H35	1.089347

Solvation input


CPCM Dielectric	-0.02817144Eh
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	-1906.35993732	Eh
Nuclear Repulsion	2030.09774334	Eh
Electronic Energy	-3936.45768066	Eh
One Electron Energy	-6661.52395041	Eh
Two Electron Energy	2725.06626975	Eh
Potential Energy	-3807.32422185	Eh
Kinetic Energy	1900.96428453	Eh
Virial Ratio	2.00283838
Dispersion correction	-0.019599244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.29842	12.22332	-1.07510
y	-4.24809	4.47402	0.22593
z	0.35940	-0.80182	-0.44242
μ [Debye]			3.01031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.35993732	Eh
Final Single Point Energy	-1906.37953656
CPCM Dielectric	-0.02817144	Eh
Nuclear Repulsion	2030.09774334	Eh
Dispersion correction	-0.019599244	Eh

Report data

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