Phenthoate_CONF100_water

Title:	Phenthoate_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381529
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_CONF100_water
S	1.291116	-0.473697	0.653898
S	1.497293	1.421890	-2.182411
P	1.747006	1.345476	-0.280149
O	-1.384864	-2.828559	-0.737511
O	3.230261	1.556620	0.288861
O	0.931322	2.492962	0.466338
O	-0.362275	-2.752561	1.257262
C	-0.282362	-0.845392	-0.205743
C	-1.388312	0.114597	0.156518
C	-0.662696	-2.255766	0.199997
C	-2.076231	0.779828	-0.851443
C	-1.732602	0.341266	1.487186
C	-3.094060	1.670332	-0.533525
C	-2.746226	1.231818	1.802447
C	-3.428896	1.899885	0.792540
C	-1.884100	-4.165707	-0.513184
C	-0.828221	-5.215107	-0.769247
C	4.346356	0.879076	-0.301461
C	0.975955	2.688848	1.886215
H	-0.100137	-0.812204	-1.281678
H	-1.811642	0.609115	-1.887295
H	-1.200254	-0.165016	2.282979
H	-3.620567	2.187951	-1.324591
H	-3.003337	1.406146	2.838933
H	-4.216937	2.598596	1.041044
H	-2.295629	-4.242735	0.493706
H	-2.704939	-4.264353	-1.220357
H	-0.401592	-5.114156	-1.767141
H	-0.021179	-5.180816	-0.038721
H	-1.291897	-6.199826	-0.705058
H	5.232739	1.224090	0.223537
H	4.435392	1.123178	-1.359706
H	4.261118	-0.201951	-0.185609
H	0.119300	3.306508	2.141776
H	1.891592	3.204555	2.171926
H	0.905065	1.744948	2.427463

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	1.831112
S1	P3	2.095154
S2	P3	1.920103
P3	O5	1.602623
P3	O6	1.593520
O4	C16	1.444827
O4	C10	1.314739
O5	C18	1.432904
O6	C19	1.434020
O7	C10	1.206179
C8	H20	1.091762
C8	C10	1.516059
C8	C9	1.508621
C9	C12	1.393051
C9	C11	1.389874
C11	H21	1.082654
C11	C13	1.389261
C12	C14	1.385607
C12	H22	1.083052
C13	C15	1.386816
C13	H23	1.082093
C14	C15	1.390059
C14	H24	1.082035
C15	H25	1.082109
C16	H26	1.090466
C16	H27	1.087934
C16	C17	1.510526
C17	H28	1.089952
C17	H30	1.090315
C17	H29	1.089110
C18	H31	1.086431
C18	H33	1.090553
C18	H32	1.089677
C19	H36	1.090377
C19	H35	1.089025
C19	H34	1.086588

Solvation input


CPCM Dielectric	-0.02963126Eh
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	-1906.36101206	Eh
Nuclear Repulsion	2017.94429184	Eh
Electronic Energy	-3924.30530389	Eh
One Electron Energy	-6637.12144958	Eh
Two Electron Energy	2712.81614568	Eh
Potential Energy	-3807.31349034	Eh
Kinetic Energy	1900.95247828	Eh
Virial Ratio	2.00284517
Dispersion correction	-0.018919217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.34522	5.92941	-0.41581
y	-9.68201	9.09932	-0.58268
z	3.71800	-2.98533	0.73267
μ [Debye]			2.60360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36101206	Eh
Final Single Point Energy	-1906.37993127
CPCM Dielectric	-0.02963126	Eh
Nuclear Repulsion	2017.94429184	Eh
Dispersion correction	-0.018919217	Eh

Report data

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