edifenphos_CONF108_water

Title:	edifenphos_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398285
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_CONF108_water
S	0.338666	1.050128	-1.304802
S	-1.089089	-1.879958	-1.047545
P	-0.954719	-0.035470	-0.079825
O	-2.386870	0.603121	-0.365449
O	-0.534151	-0.095867	1.342432
C	0.702826	2.359202	-0.154562
C	0.489630	-2.514878	-0.518782
C	-3.404637	0.681425	0.665089
C	1.823526	2.257436	0.661562
C	1.593755	-2.390676	-1.353480
C	-0.123302	3.475587	-0.094311
C	0.600983	-3.137520	0.719461
C	-3.975286	-0.667159	1.023168
C	2.119198	3.287117	1.542546
C	2.822136	-2.882697	-0.936887
C	0.177577	4.497277	0.794822
C	1.833060	-3.627975	1.126040
C	1.296799	4.404220	1.611572
C	2.943275	-3.497011	0.302112
H	-2.992643	1.185814	1.539683
H	-4.169885	1.325450	0.237726
H	2.460007	1.384130	0.607898
H	1.499203	-1.909842	-2.317764
H	-0.991706	3.547693	-0.735600
H	-0.265141	-3.240484	1.359316
H	-3.240777	-1.310887	1.507019
H	-4.796745	-0.522051	1.725309
H	-4.371513	-1.181605	0.147852
H	2.991293	3.213087	2.178395
H	3.684754	-2.780639	-1.581415
H	-0.464299	5.366362	0.848174
H	1.924843	-4.109692	2.090239
H	1.529572	5.203431	2.302674
H	3.903858	-3.875520	0.625286

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	2.086130
S1	C6	1.780264
S2	C7	1.781872
S2	P3	2.087265
P3	O4	1.593875
P3	O5	1.484365
O4	C8	1.450514
C6	C9	1.390102
C6	C11	1.390120
C7	C10	1.389690
C7	C12	1.390442
C8	H20	1.090441
C8	H21	1.087663
C8	C13	1.507494
C9	C14	1.387010
C9	H22	1.081966
C10	H23	1.081658
C10	C15	1.387283
C11	H24	1.081932
C11	C16	1.387421
C12	C17	1.387035
C12	H25	1.081752
C13	H28	1.089876
C13	H26	1.089955
C13	H27	1.090345
C14	H29	1.081820
C14	C18	1.388893
C15	C19	1.388227
C15	H30	1.081639
C16	H31	1.081739
C16	C18	1.388668
C17	H32	1.081737
C17	C19	1.388735
C18	H33	1.081917
C19	H34	1.081864

Solvation input


CPCM Dielectric	-0.03083228Eh
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	-1830.89499825	Eh
Nuclear Repulsion	1876.77569870	Eh
Electronic Energy	-3707.67069695	Eh
One Electron Energy	-6249.78191678	Eh
Two Electron Energy	2542.11121984	Eh
Potential Energy	-3656.65005976	Eh
Kinetic Energy	1825.75506151	Eh
Virial Ratio	2.00281524
Dispersion correction	-0.016744159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.39938	2.38604	-0.01335
y	1.80627	-1.35139	0.45488
z	9.48312	-9.29262	0.19050
μ [Debye]			1.25397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89499825	Eh
Final Single Point Energy	-1830.91174241
CPCM Dielectric	-0.03083228	Eh
Nuclear Repulsion	1876.7756987	Eh
Dispersion correction	-0.016744159	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License