Phenthoate_CONF250_gas

Title:	Phenthoate_CONF250_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381575
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_CONF250_gas
S	0.509952	-0.496459	0.855336
S	3.398799	0.765116	1.678236
P	2.099824	0.730639	0.279881
O	-1.833364	-2.258004	-0.091662
O	1.443782	2.105224	-0.207626
O	2.543205	0.232918	-1.173833
O	-0.545343	-2.298569	-1.927424
C	-0.624418	-0.310526	-0.589051
C	-1.799325	0.582636	-0.299714
C	-0.993905	-1.731842	-0.970744
C	-2.239253	1.447876	-1.294999
C	-2.471335	0.561709	0.918902
C	-3.335874	2.271856	-1.084327
C	-3.563684	1.385769	1.131112
C	-4.001572	2.242316	0.130252
C	-2.195248	-3.635138	-0.244605
C	-1.148644	-4.557110	0.343019
C	0.892988	2.997225	0.755925
C	3.189781	-1.026465	-1.320638
H	-0.051323	0.090409	-1.424726
H	-1.719757	1.480111	-2.245172
H	-2.135577	-0.092695	1.712274
H	-3.664810	2.939588	-1.869556
H	-4.075700	1.360102	2.083989
H	-4.854772	2.885657	0.300069
H	-3.140143	-3.731108	0.288541
H	-2.373933	-3.862500	-1.296560
H	-1.502894	-5.587146	0.294610
H	-0.210279	-4.502917	-0.206759
H	-0.953783	-4.319450	1.388532
H	1.635004	3.270705	1.507094
H	0.023134	2.557431	1.248065
H	0.580088	3.885189	0.213324
H	4.028216	-1.122763	-0.629233
H	3.557572	-1.070247	-2.342241
H	2.487350	-1.845394	-1.157947

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	1.845974
S1	P3	2.089165
S2	P3	1.908906
P3	O6	1.599249
P3	O5	1.599230
O4	C10	1.324509
O4	C16	1.432079
O5	C18	1.423893
O6	C19	1.423256
O7	C10	1.199010
C8	H20	1.089743
C8	C9	1.503948
C8	C10	1.517349
C9	C11	1.390241
C9	C12	1.391783
C11	H21	1.083395
C11	C13	1.387769
C12	H22	1.081858
C12	C14	1.384678
C13	C15	1.385362
C13	H23	1.081966
C14	C15	1.388214
C14	H24	1.082032
C15	H25	1.081978
C16	H26	1.089165
C16	H27	1.090977
C16	C17	1.513511
C17	H30	1.089748
C17	H28	1.090326
C17	H29	1.088908
C18	H31	1.090703
C18	H32	1.091910
C18	H33	1.086647
C19	H34	1.091003
C19	H35	1.086674
C19	H36	1.091111

Total SCF energy

	Value	Units
Total Energy	-1906.35117908	Eh
Nuclear Repulsion	2012.21073423	Eh
Electronic Energy	-3918.56191331	Eh
One Electron Energy	-6624.06343221	Eh
Two Electron Energy	2705.50151890	Eh
Potential Energy	-3807.36346869	Eh
Kinetic Energy	1901.01228961	Eh
Virial Ratio	2.00280845
Dispersion correction	-0.018866699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.81691	11.36038	-1.45652
y	-7.45061	7.29447	-0.15614
z	-2.51889	2.38297	-0.13592
μ [Debye]			3.73940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.35117908	Eh
Final Single Point Energy	-1906.37004578
Nuclear Repulsion	2012.21073423	Eh
Dispersion correction	-0.018866699	Eh

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