edifenphos_CONF249_gas

Title:	edifenphos_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398369
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_CONF249_gas
S	0.738481	0.624062	1.313242
S	-1.012480	-2.158126	1.181142
P	-1.073599	-0.146583	0.612958
O	-0.855228	-0.096429	-0.973218
O	-2.307171	0.483495	1.121222
C	0.566381	2.225382	0.556381
C	0.385798	-2.741423	0.251736
C	-1.960794	0.184668	-1.847172
C	1.305995	2.526842	-0.580354
C	0.223431	-3.146027	-1.067614
C	-0.297170	3.165528	1.106295
C	1.625577	-2.848816	0.869088
C	-2.169109	1.671839	-2.015051
C	1.189731	3.780629	-1.160382
C	1.306934	-3.647230	-1.770670
C	-0.416479	4.412849	0.512308
C	2.704892	-3.355415	0.161465
C	0.327472	4.722651	-0.617012
C	2.547504	-3.752268	-1.157986
H	-1.695481	-0.283737	-2.795307
H	-2.871898	-0.295677	-1.482142
H	1.963632	1.781045	-1.005719
H	-0.748010	-3.073774	-1.536956
H	-0.874355	2.916924	1.985909
H	1.742671	-2.536462	1.898087
H	-1.256491	2.163875	-2.350074
H	-2.944383	1.849941	-2.761302
H	-2.487010	2.132931	-1.081702
H	1.769336	4.019805	-2.042129
H	1.180627	-3.960713	-2.798385
H	-1.091735	5.144529	0.935850
H	3.669984	-3.438383	0.643038
H	0.236600	5.699389	-1.073613
H	3.390914	-4.147632	-1.708361

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	1.779518
S1	P3	2.089958
S2	P3	2.091142
S2	C7	1.777417
P3	O5	1.475476
P3	O4	1.601922
O4	C8	1.437041
C6	C9	1.389271
C6	C11	1.389964
C7	C12	1.389140
C7	C10	1.389515
C8	H20	1.090300
C8	H21	1.092744
C8	C13	1.511045
C9	C14	1.386337
C9	H22	1.081497
C10	H23	1.081296
C10	C15	1.385450
C11	C16	1.386674
C11	H24	1.081049
C12	H25	1.081719
C12	C17	1.386468
C13	H26	1.089592
C13	H28	1.088489
C13	H27	1.090716
C14	C18	1.387857
C14	H29	1.081954
C15	C19	1.387598
C15	H30	1.081861
C16	H31	1.081995
C16	C18	1.387373
C17	H32	1.081757
C17	C19	1.386800
C18	H33	1.082016
C19	H34	1.081927

Total SCF energy

	Value	Units
Total Energy	-1830.88182086	Eh
Nuclear Repulsion	1898.06117938	Eh
Electronic Energy	-3728.94300024	Eh
One Electron Energy	-6290.36257614	Eh
Two Electron Energy	2561.41957589	Eh
Potential Energy	-3656.65716972	Eh
Kinetic Energy	1825.77534885	Eh
Virial Ratio	2.00279688
Dispersion correction	-0.018623927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.09588	-0.18339	0.91248
y	7.70556	-7.54600	0.15957
z	-15.05786	13.58757	-1.47029
μ [Debye]			4.41705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88182086	Eh
Final Single Point Energy	-1830.90044479
Nuclear Repulsion	1898.06117938	Eh
Dispersion correction	-0.018623927	Eh

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