edifenphos_CONF269_water

Title:	edifenphos_CONF269_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398254
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_CONF269_water
S	0.207768	1.428158	-1.554812
S	-0.299029	-1.706422	-1.291580
P	0.133841	-0.051606	-0.082216
O	-1.140571	0.266951	0.821343
O	1.343069	-0.189124	0.765986
C	0.141427	2.834142	-0.460581
C	0.534787	-2.958896	-0.342292
C	-2.485125	0.312163	0.298464
C	1.268924	3.193141	0.270678
C	0.051557	-3.340017	0.904596
C	-1.029016	3.579054	-0.376338
C	1.638376	-3.590860	-0.900644
C	-3.347415	1.077544	1.266478
C	1.213463	4.299375	1.105529
C	0.693323	-4.352784	1.601173
C	-1.069823	4.690285	0.453963
C	2.260984	-4.616932	-0.203321
C	0.047096	5.047447	1.197525
C	1.793560	-4.994533	1.047313
H	-2.490319	0.791598	-0.683485
H	-2.842185	-0.711579	0.175414
H	2.182842	2.620818	0.186683
H	-0.817677	-2.854816	1.329405
H	-1.901608	3.294751	-0.949840
H	2.011116	-3.287302	-1.869584
H	-4.363877	1.117861	0.875337
H	-3.384094	0.594064	2.242383
H	-2.996077	2.101511	1.393858
H	2.085743	4.578198	1.681580
H	0.326493	-4.645620	2.575666
H	-1.978301	5.273789	0.521358
H	3.117901	-5.114222	-0.637431
H	0.009415	5.911787	1.847240
H	2.285430	-5.790097	1.590941

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	P3	2.088948
S1	C6	1.782844
S2	P3	2.094840
S2	C7	1.779069
P3	O5	1.483439
P3	O4	1.594372
O4	C8	1.443354
C6	C9	1.390996
C6	C11	1.389938
C7	C12	1.388900
C7	C10	1.390501
C8	C13	1.505458
C8	H20	1.092753
C8	H21	1.091183
C9	C14	1.387013
C9	H22	1.081598
C10	H23	1.082336
C10	C15	1.386643
C11	C16	1.387768
C11	H24	1.082197
C12	C17	1.388065
C12	H25	1.081632
C13	H26	1.089868
C13	H28	1.090033
C13	H27	1.089720
C14	H29	1.081873
C14	C18	1.388700
C15	C19	1.388929
C15	H30	1.081644
C16	H31	1.081828
C16	C18	1.388509
C17	C19	1.387499
C17	H32	1.081691
C18	H33	1.081958
C19	H34	1.081845

Solvation input


CPCM Dielectric	-0.03598648Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1830.89472348	Eh
Nuclear Repulsion	1855.29663701	Eh
Electronic Energy	-3686.19136049	Eh
One Electron Energy	-6206.18978187	Eh
Two Electron Energy	2519.99842137	Eh
Potential Energy	-3656.63287204	Eh
Kinetic Energy	1825.73814856	Eh
Virial Ratio	2.00282438
Dispersion correction	-0.016758128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.01423	7.13529	-1.87894
y	3.32327	-2.99505	0.32822
z	9.29918	-9.36443	-0.06526
μ [Debye]			4.85104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89472348	Eh
Final Single Point Energy	-1830.91148161
CPCM Dielectric	-0.03598648	Eh
Nuclear Repulsion	1855.29663701	Eh
Dispersion correction	-0.016758128	Eh

Report data

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