edifenphos_CONF85_gas

Title:	edifenphos_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398355
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
edifenphos_CONF85_gas
S	-0.572367	1.383586	-1.159074
S	-1.246733	-1.846447	-0.528974
P	-1.524442	0.103026	0.204161
O	-3.064122	0.313933	-0.184478
O	-1.146927	0.308029	1.615834
C	0.723766	2.013317	-0.120188
C	0.521540	-1.929515	-0.385424
C	-4.094330	0.184206	0.808397
C	0.481783	3.112446	0.693378
C	1.137500	-1.944846	0.861157
C	1.990672	1.449346	-0.185120
C	1.282411	-2.015994	-1.546296
C	-4.403311	-1.261532	1.126627
C	1.515233	3.648718	1.444250
C	2.518081	-2.038934	0.939440
C	3.019809	1.991767	0.568807
C	2.662102	-2.130323	-1.458006
C	2.784236	3.090618	1.381640
C	3.280949	-2.137845	-0.215708
H	-3.809595	0.727423	1.711339
H	-4.962350	0.680632	0.376527
H	-0.508665	3.544364	0.734568
H	0.541469	-1.869602	1.759468
H	2.167967	0.589291	-0.816604
H	0.794665	-1.990286	-2.511512
H	-4.666340	-1.820356	0.228778
H	-3.560922	-1.758532	1.607728
H	-5.249844	-1.309161	1.812284
H	1.328258	4.503877	2.079878
H	2.998255	-2.038894	1.908845
H	4.006243	1.549911	0.520715
H	3.252723	-2.205022	-2.361615
H	3.589394	3.512660	1.968626
H	4.357684	-2.222303	-0.147901

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	C6	1.776459
S1	P3	2.098735
S2	C7	1.776034
S2	P3	2.101203
P3	O4	1.601917
P3	O5	1.475590
O4	C8	1.436648
C6	C9	1.388715
C6	C11	1.388283
C7	C12	1.390693
C7	C10	1.390542
C8	H20	1.091542
C8	H21	1.089224
C8	C13	1.512249
C9	H22	1.081313
C9	C14	1.385430
C10	C15	1.385996
C10	H23	1.080684
C11	H24	1.081619
C11	C16	1.386272
C12	H25	1.081757
C12	C17	1.387232
C13	H27	1.089994
C13	H28	1.090418
C13	H26	1.089771
C14	C18	1.387719
C14	H29	1.081795
C15	H30	1.081810
C15	C19	1.387846
C16	C18	1.386963
C16	H31	1.081943
C17	H32	1.082092
C17	C19	1.387924
C18	H33	1.082105
C19	H34	1.082169

Total SCF energy

	Value	Units
Total Energy	-1830.88063831	Eh
Nuclear Repulsion	1910.28450719	Eh
Electronic Energy	-3741.16514550	Eh
One Electron Energy	-6315.06589034	Eh
Two Electron Energy	2573.90074484	Eh
Potential Energy	-3656.64799503	Eh
Kinetic Energy	1825.76735672	Eh
Virial Ratio	2.00280062
Dispersion correction	-0.018860576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.09876	-1.72321	0.37555
y	-1.12631	1.08137	-0.04494
z	6.89483	-6.81463	0.08020
μ [Debye]			0.98275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88063831	Eh
Final Single Point Energy	-1830.89949888
Nuclear Repulsion	1910.28450719	Eh
Dispersion correction	-0.018860576	Eh

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