Phenthoate_CONF144_gas

Title:	Phenthoate_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381589
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_CONF144_gas
S	1.094897	-0.719848	0.143687
S	1.593897	2.230455	-1.499457
P	1.738092	1.283515	0.155906
O	-0.741328	-2.798037	-0.405203
O	3.209818	1.060316	0.765275
O	0.994482	2.019055	1.356740
O	-1.497074	-2.019937	-2.362015
C	-0.422534	-0.501983	-0.862420
C	-1.495420	0.249290	-0.116305
C	-0.940353	-1.854118	-1.316377
C	-1.993608	-0.217997	1.097341
C	-1.996590	1.429417	-0.648716
C	-2.981829	0.487102	1.762540
C	-2.985610	2.136031	0.020352
C	-3.481376	1.666438	1.225247
C	-1.239414	-4.109812	-0.694574
C	-0.927819	-4.990819	0.490606
C	4.278707	0.651161	-0.080027
C	0.911542	1.489194	2.673412
H	-0.142920	0.052337	-1.760358
H	-1.599096	-1.128933	1.529913
H	-1.599408	1.806852	-1.581774
H	-3.365231	0.115612	2.703873
H	-3.362576	3.058013	-0.401600
H	-4.252001	2.217606	1.747746
H	-2.314335	-4.060669	-0.879821
H	-0.767182	-4.487913	-1.603732
H	0.144580	-5.053345	0.672139
H	-1.409353	-4.626455	1.397516
H	-1.294708	-5.999084	0.300497
H	4.100945	-0.343797	-0.492185
H	5.174336	0.626069	0.535409
H	4.420193	1.354334	-0.900759
H	1.869164	1.567446	3.188262
H	0.587783	0.447494	2.665126
H	0.168075	2.082020	3.199429

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	1.833661
S1	P3	2.104118
S2	P3	1.912515
P3	O6	1.592475
P3	O5	1.608454
O4	C16	1.432682
O4	C10	1.326963
O5	C18	1.422838
O6	C19	1.421709
O7	C10	1.196158
C8	H20	1.091672
C8	C10	1.517393
C8	C9	1.507376
C9	C12	1.388284
C9	C11	1.392654
C11	H21	1.082849
C11	C13	1.384281
C12	C14	1.387485
C12	H22	1.082039
C13	H23	1.082178
C13	C15	1.388908
C14	C15	1.384945
C14	H24	1.081757
C15	H25	1.081968
C16	H27	1.092031
C16	H26	1.091873
C16	C17	1.509277
C17	H30	1.089655
C17	H29	1.089551
C17	H28	1.089451
C18	H33	1.089987
C18	H31	1.091520
C18	H32	1.086988
C19	H34	1.090061
C19	H36	1.086683
C19	H35	1.090884

Total SCF energy

	Value	Units
Total Energy	-1906.34907012	Eh
Nuclear Repulsion	2025.55461807	Eh
Electronic Energy	-3931.90368818	Eh
One Electron Energy	-6651.07623380	Eh
Two Electron Energy	2719.17254562	Eh
Potential Energy	-3807.36835065	Eh
Kinetic Energy	1901.01928054	Eh
Virial Ratio	2.00280365
Dispersion correction	-0.019020750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.41229	5.59676	0.18447
y	-13.06186	11.98170	-1.08016
z	9.37964	-7.78570	1.59393
μ [Debye]			4.91653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.34907012	Eh
Final Single Point Energy	-1906.36809087
Nuclear Repulsion	2025.55461807	Eh
Dispersion correction	-0.019020750	Eh

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