edifenphos_CONF84_water

Title:	edifenphos_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398230
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_CONF84_water
S	-1.371828	2.239017	-0.112091
S	-0.470083	-0.718750	-1.314754
P	-1.411219	0.199638	0.323366
O	-2.977060	-0.020662	0.126786
O	-0.836028	-0.214480	1.627692
C	0.395496	2.432225	-0.021381
C	0.705064	-1.772864	-0.499937
C	-3.670598	-1.092034	0.813969
C	1.143730	2.456471	-1.193091
C	1.846393	-1.233341	0.083798
C	1.010758	2.569642	1.217714
C	0.506687	-3.148469	-0.531540
C	-3.231631	-2.464218	0.365795
C	2.520171	2.615522	-1.119808
C	2.787695	-2.081729	0.646196
C	2.388100	2.723012	1.280796
C	1.462056	-3.989801	0.022479
C	3.142218	2.743309	0.114795
C	2.599274	-3.457972	0.613062
H	-3.540585	-0.968071	1.889551
H	-4.719894	-0.925690	0.581997
H	0.657588	2.347993	-2.153091
H	2.002470	-0.161786	0.095437
H	0.420994	2.562738	2.124454
H	-0.383532	-3.560278	-0.988473
H	-2.197520	-2.679523	0.637754
H	-3.856471	-3.205605	0.864810
H	-3.347482	-2.596047	-0.709280
H	3.105579	2.633812	-2.029386
H	3.675047	-1.666511	1.105031
H	2.871001	2.828641	2.243066
H	1.312617	-5.060886	-0.007153
H	4.216274	2.862600	0.168503
H	3.342101	-4.115206	1.045215

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	1.780166
S1	P3	2.085723
S2	C7	1.776529
S2	P3	2.100621
P3	O4	1.593435
P3	O5	1.484454
O4	C8	1.449501
C6	C9	1.390448
C6	C11	1.390247
C7	C10	1.390850
C7	C12	1.390195
C8	H21	1.087430
C8	H20	1.090480
C8	C13	1.508788
C9	C14	1.387536
C9	H22	1.081527
C10	H23	1.082925
C10	C15	1.386399
C11	C16	1.387290
C11	H24	1.081687
C12	H25	1.082065
C12	C17	1.388347
C13	H26	1.090735
C13	H28	1.089306
C13	H27	1.090457
C14	H29	1.081836
C14	C18	1.388350
C15	C19	1.389477
C15	H30	1.081818
C16	H31	1.081811
C16	C18	1.388764
C17	C19	1.387406
C17	H32	1.081866
C18	H33	1.081994
C19	H34	1.081899

Solvation input


CPCM Dielectric	-0.02955476Eh
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	-1830.89405237	Eh
Nuclear Repulsion	1909.54766339	Eh
Electronic Energy	-3740.44171576	Eh
One Electron Energy	-6314.93902399	Eh
Two Electron Energy	2574.49730823	Eh
Potential Energy	-3656.64112521	Eh
Kinetic Energy	1825.74707283	Eh
Virial Ratio	2.00281911
Dispersion correction	-0.018944181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.45907	-3.77145	0.68762
y	-10.99087	10.17008	-0.82079
z	3.54993	-4.02810	-0.47817
μ [Debye]			2.98070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89405237	Eh
Final Single Point Energy	-1830.91299656
CPCM Dielectric	-0.02955476	Eh
Nuclear Repulsion	1909.54766339	Eh
Dispersion correction	-0.018944181	Eh

Report data

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