Phenthoate_CONF214_water

Title:	Phenthoate_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381506
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_CONF214_water
S	0.207466	1.150910	0.916191
S	3.441146	1.731125	1.196359
P	2.112792	0.798869	0.168565
O	-0.488326	-1.837069	-1.303432
O	1.943959	1.178330	-1.373641
O	2.283583	-0.793849	0.061854
O	-0.627277	-1.873890	0.931705
C	-0.854573	0.214643	-0.253994
C	-2.292358	0.563638	0.041616
C	-0.633237	-1.281548	-0.118368
C	-3.067211	1.124610	-0.968435
C	-2.861007	0.331856	1.292610
C	-4.398409	1.441634	-0.737258
C	-4.190133	0.654049	1.521782
C	-4.962647	1.206646	0.508098
C	-0.306055	-3.265795	-1.382128
C	-1.617549	-4.007988	-1.299403
C	3.054982	1.048105	-2.275742
C	2.679504	-1.564956	1.201863
H	-0.615365	0.536860	-1.265861
H	-2.628527	1.312101	-1.940620
H	-2.275082	-0.097052	2.095375
H	-4.992252	1.873521	-1.531864
H	-4.623211	0.471634	2.496351
H	-5.999880	1.455039	0.690326
H	0.164318	-3.421740	-2.350731
H	0.393967	-3.593189	-0.612416
H	-2.097731	-3.896979	-0.328102
H	-2.310902	-3.675855	-2.071937
H	-1.429191	-5.070261	-1.456769
H	2.795568	1.606723	-3.170654
H	3.220742	0.003439	-2.535026
H	3.964620	1.467038	-1.844382
H	2.707969	-2.602653	0.880599
H	1.967476	-1.460964	2.020715
H	3.668922	-1.265306	1.545756

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	2.076811
S1	C8	1.836806
S2	P3	1.920934
P3	O6	1.605399
P3	O5	1.597152
O4	C16	1.442454
O4	C10	1.316807
O5	C18	1.437051
O6	C19	1.432124
O7	C10	1.205636
C8	H20	1.088540
C8	C10	1.518543
C8	C9	1.508777
C9	C11	1.391147
C9	C12	1.393582
C11	H21	1.082931
C11	C13	1.387817
C12	H22	1.082452
C12	C14	1.386688
C13	H23	1.081931
C13	C15	1.387262
C14	H24	1.081950
C14	C15	1.389135
C15	H25	1.082016
C16	H26	1.088008
C16	H27	1.090722
C16	C17	1.509209
C17	H30	1.090260
C17	H29	1.089890
C17	H28	1.089185
C18	H32	1.089051
C18	H31	1.086378
C18	H33	1.090421
C19	H34	1.086663
C19	H36	1.089496
C19	H35	1.090099

Solvation input


CPCM Dielectric	-0.03021845Eh
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	-1906.36293334	Eh
Nuclear Repulsion	2006.83434888	Eh
Electronic Energy	-3913.19728222	Eh
One Electron Energy	-6614.57072298	Eh
Two Electron Energy	2701.37344076	Eh
Potential Energy	-3807.30447961	Eh
Kinetic Energy	1900.94154627	Eh
Virial Ratio	2.00285195
Dispersion correction	-0.018245488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.08713	8.30911	-0.77803
y	-16.42651	14.70610	-1.72041
z	-9.36040	7.08067	-2.27972
μ [Debye]			7.52402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36293334	Eh
Final Single Point Energy	-1906.38117883
CPCM Dielectric	-0.03021845	Eh
Nuclear Repulsion	2006.83434888	Eh
Dispersion correction	-0.018245488	Eh

Report data

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