Phenthoate_CONF218_gas

Title:	Phenthoate_CONF218_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381578
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_CONF218_gas
S	0.595028	-0.015959	1.024665
S	1.561823	0.939784	-2.111553
P	2.041497	0.827683	-0.255135
O	-0.234827	-2.661175	-0.418827
O	3.366511	0.015711	0.115236
O	2.430730	2.182246	0.493188
O	-2.109707	-2.253804	0.736939
C	-0.794804	-0.412614	-0.112451
C	-1.933853	0.544647	0.054205
C	-1.148895	-1.870577	0.134683
C	-2.283796	1.361967	-1.014198
C	-2.634151	0.659817	1.252429
C	-3.326125	2.271080	-0.897126
C	-3.672621	1.567090	1.369055
C	-4.024630	2.373318	0.294288
C	-0.366659	-4.073132	-0.228778
C	0.167831	-4.518483	1.115250
C	3.512637	-1.307885	-0.385655
C	1.522787	3.277694	0.443949
H	-0.383993	-0.329103	-1.123417
H	-1.732396	1.292217	-1.943952
H	-2.370632	0.040976	2.099275
H	-3.588814	2.898523	-1.738552
H	-4.213138	1.644091	2.303167
H	-4.839071	3.079454	0.389245
H	-1.407645	-4.375041	-0.354683
H	0.212652	-4.513288	-1.039634
H	1.204100	-4.209574	1.253281
H	-0.425417	-4.121788	1.937319
H	0.133711	-5.606642	1.176518
H	2.669696	-1.939283	-0.093086
H	4.425468	-1.705773	0.049741
H	3.595977	-1.308924	-1.473285
H	0.554148	3.009814	0.872159
H	1.377750	3.620977	-0.580990
H	1.966667	4.074385	1.034647

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	2.107580
S1	C8	1.839022
S2	P3	1.920662
P3	O5	1.597540
P3	O6	1.595723
O4	C16	1.430776
O4	C10	1.329263
O5	C18	1.422727
O6	C19	1.423654
O7	C10	1.196969
C8	C9	1.497183
C8	H20	1.094437
C8	C10	1.520563
C9	C12	1.392631
C9	C11	1.389949
C11	H21	1.083213
C11	C13	1.388035
C12	C14	1.383895
C12	H22	1.081459
C13	C15	1.384857
C13	H23	1.081983
C14	C15	1.388898
C14	H24	1.081967
C15	H25	1.082109
C16	H26	1.091170
C16	H27	1.089415
C16	C17	1.513416
C17	H28	1.090106
C17	H30	1.090416
C17	H29	1.088626
C18	H32	1.086805
C18	H33	1.090819
C18	H31	1.093073
C19	H36	1.086586
C19	H34	1.092422
C19	H35	1.090586

Total SCF energy

	Value	Units
Total Energy	-1906.34989352	Eh
Nuclear Repulsion	2010.10150777	Eh
Electronic Energy	-3916.45140129	Eh
One Electron Energy	-6620.04963638	Eh
Two Electron Energy	2703.59823509	Eh
Potential Energy	-3807.35676457	Eh
Kinetic Energy	1901.00687105	Eh
Virial Ratio	2.00281063
Dispersion correction	-0.018347894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.70881	4.90937	0.20056
y	-8.81496	8.41667	-0.39828
z	2.90758	-2.73737	0.17022
μ [Debye]			1.21324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.34989352	Eh
Final Single Point Energy	-1906.36824142
Nuclear Repulsion	2010.10150777	Eh
Dispersion correction	-0.018347894	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License