edifenphos_CONF86_gas

Title:	edifenphos_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398354
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_CONF86_gas
S	-1.495047	1.831620	-0.217426
S	-0.176689	-0.880526	-1.616318
P	-1.376215	-0.254728	-0.012878
O	-2.851237	-0.661763	-0.485851
O	-0.931061	-0.738625	1.307441
C	0.206501	2.183770	0.151851
C	1.017333	-1.837512	-0.713620
C	-3.860105	-0.995910	0.481951
C	0.681320	2.084834	1.454816
C	0.909383	-3.221144	-0.696124
C	1.056307	2.569934	-0.877936
C	2.075576	-1.203694	-0.075486
C	-4.382065	0.213745	1.225411
C	2.011083	2.371574	1.721458
C	1.866789	-3.974785	-0.034718
C	2.382248	2.866676	-0.600997
C	3.022756	-1.963303	0.590856
C	2.861091	2.765790	0.697404
C	2.921660	-3.347097	0.610298
H	-4.654078	-1.465432	-0.097221
H	-3.469005	-1.737671	1.180761
H	0.017749	1.773219	2.248692
H	0.078220	-3.702691	-1.193156
H	0.680061	2.628743	-1.890136
H	2.152044	-0.124526	-0.093153
H	-4.753874	0.975770	0.540976
H	-5.207101	-0.088253	1.871481
H	-3.616431	0.662065	1.857962
H	2.382889	2.287180	2.733861
H	1.783997	-5.053324	-0.019505
H	3.042343	3.169332	-1.402812
H	3.842604	-1.470811	1.096297
H	3.896694	2.994987	0.911285
H	3.665345	-3.936758	1.129731

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	1.776412
S1	P3	2.099716
S2	P3	2.097977
S2	C7	1.776619
P3	O5	1.474978
P3	O4	1.601584
O4	C8	1.437397
C6	C9	1.390309
C6	C11	1.389876
C7	C10	1.387947
C7	C12	1.388819
C8	H21	1.091560
C8	H20	1.089167
C8	C13	1.512759
C9	H22	1.080588
C9	C14	1.386213
C10	C15	1.386383
C10	H23	1.081555
C11	C16	1.386676
C11	H24	1.081466
C12	H25	1.082018
C12	C17	1.384979
C13	H27	1.090547
C13	H28	1.089636
C13	H26	1.089668
C14	C18	1.388022
C14	H29	1.081814
C15	H30	1.081819
C15	C19	1.386647
C16	C18	1.387557
C16	H31	1.081773
C17	C19	1.387618
C17	H32	1.081744
C18	H33	1.082012
C19	H34	1.081933

Total SCF energy

	Value	Units
Total Energy	-1830.88045558	Eh
Nuclear Repulsion	1903.87052621	Eh
Electronic Energy	-3734.75098178	Eh
One Electron Energy	-6302.29084170	Eh
Two Electron Energy	2567.53985992	Eh
Potential Energy	-3656.65928338	Eh
Kinetic Energy	1825.77882780	Eh
Virial Ratio	2.00279422
Dispersion correction	-0.018327311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22236	-0.94778	0.27458
y	-1.83752	1.80548	-0.03203
z	7.97231	-7.80078	0.17152
μ [Debye]			0.82694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88045558	Eh
Final Single Point Energy	-1830.89878289
Nuclear Repulsion	1903.87052621	Eh
Dispersion correction	-0.018327311	Eh

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