edifenphos_CONF30_gas

Title:	edifenphos_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398367
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_CONF30_gas
S	-0.444494	0.854629	1.464405
S	-0.208944	-1.176847	-1.261597
P	-1.446835	-0.574438	0.305085
O	-2.518530	0.166130	-0.633334
O	-1.985643	-1.589622	1.231655
C	0.435921	1.830859	0.273618
C	1.192055	-1.751875	-0.335157
C	-3.893761	0.268795	-0.231959
C	-0.215064	2.578799	-0.701110
C	2.435044	-1.204613	-0.630301
C	1.820447	1.887002	0.386923
C	1.075083	-2.766150	0.609157
C	-4.105760	1.262986	0.888211
C	0.525252	3.358525	-1.575123
C	3.563838	-1.670361	0.026272
C	2.552336	2.685509	-0.478698
C	2.207087	-3.209026	1.274981
C	1.907406	3.415581	-1.465904
C	3.450728	-2.666845	0.984368
H	-4.420954	0.582973	-1.132085
H	-4.268164	-0.716616	0.050493
H	-1.292301	2.549667	-0.781184
H	2.513561	-0.413695	-1.364414
H	2.319976	1.298681	1.145168
H	0.108630	-3.198738	0.827565
H	-3.700626	2.243678	0.638898
H	-5.175130	1.378211	1.068030
H	-3.648621	0.929895	1.819034
H	0.018056	3.931285	-2.340229
H	4.532030	-1.247955	-0.208299
H	3.629317	2.730232	-0.383618
H	2.115180	-3.989372	2.018586
H	2.479785	4.032331	-2.146029
H	4.331405	-3.023673	1.501645

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	1.773733
S1	P3	2.095458
S2	P3	2.085609
S2	C7	1.775316
P3	O5	1.476294
P3	O4	1.605491
O4	C8	1.436281
C6	C9	1.390428
C6	C11	1.390289
C7	C10	1.389830
C7	C12	1.390743
C8	H21	1.091326
C8	H20	1.089434
C8	C13	1.512660
C9	C14	1.385619
C9	H22	1.080602
C10	H23	1.081960
C10	C15	1.386429
C11	C16	1.386569
C11	H24	1.081936
C12	C17	1.385963
C12	H25	1.081141
C13	H26	1.089976
C13	H28	1.089200
C13	H27	1.090488
C14	C18	1.387636
C14	H29	1.081984
C15	C19	1.386983
C15	H30	1.082056
C16	H31	1.082094
C16	C18	1.386909
C17	C19	1.387465
C17	H32	1.081820
C18	H33	1.081928
C19	H34	1.081894

Total SCF energy

	Value	Units
Total Energy	-1830.88179777	Eh
Nuclear Repulsion	1917.22525485	Eh
Electronic Energy	-3748.10705262	Eh
One Electron Energy	-6328.58110374	Eh
Two Electron Energy	2580.47405112	Eh
Potential Energy	-3656.64949341	Eh
Kinetic Energy	1825.76769564	Eh
Virial Ratio	2.00280107
Dispersion correction	-0.019205942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.08404	0.48217	0.56622
y	6.95875	-6.01307	0.94568
z	-0.21609	-0.34212	-0.55822
μ [Debye]			3.14045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88179777	Eh
Final Single Point Energy	-1830.90100371
Nuclear Repulsion	1917.22525485	Eh
Dispersion correction	-0.019205942	Eh

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