edifenphos_CONF328_water

Title:	edifenphos_CONF328_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398244
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_CONF328_water
S	-0.354703	1.154512	-1.033950
S	0.399104	-0.841568	1.618602
P	-1.124122	0.253383	0.697815
O	-2.173855	-0.801524	0.140853
O	-1.671073	1.204903	1.694379
C	0.613823	2.392758	-0.198327
C	0.609622	-2.122924	0.403183
C	-2.296993	-1.283309	-1.218254
C	1.964713	2.167015	0.038227
C	-0.123750	-3.298350	0.525103
C	0.015547	3.590446	0.177272
C	1.491814	-1.942939	-0.655812
C	-3.300336	-2.405449	-1.223311
C	2.719641	3.150187	0.662526
C	0.017478	-4.292412	-0.431582
C	0.779097	4.566933	0.798696
C	1.621259	-2.940387	-1.611692
C	2.128552	4.346847	1.043552
C	0.882299	-4.110659	-1.503068
H	-2.635035	-0.462013	-1.853041
H	-1.328587	-1.631806	-1.581376
H	2.424187	1.234229	-0.260342
H	-0.802894	-3.434133	1.356245
H	-1.034328	3.761457	-0.018977
H	2.068229	-1.031443	-0.738239
H	-2.971977	-3.239359	-0.603541
H	-4.277145	-2.069956	-0.875829
H	-3.413606	-2.770220	-2.243861
H	3.770885	2.977679	0.851263
H	-0.553765	-5.206799	-0.341898
H	0.317549	5.500039	1.092750
H	2.300313	-2.800233	-2.442103
H	2.720539	5.110702	1.530034
H	0.984321	-4.884604	-2.252268

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	2.098344
S1	C6	1.780326
S2	C7	1.778605
S2	P3	2.089733
P3	O4	1.589017
P3	O5	1.482459
O4	C8	1.447222
C6	C9	1.389900
C6	C11	1.390491
C7	C12	1.390010
C7	C10	1.390800
C8	H21	1.091383
C8	H20	1.091675
C8	C13	1.505298
C9	H22	1.081827
C9	C14	1.387909
C10	C15	1.386849
C10	H23	1.081883
C11	H24	1.081664
C11	C16	1.386616
C12	H25	1.081607
C12	C17	1.387575
C13	H26	1.089651
C13	H27	1.089704
C13	H28	1.089684
C14	C18	1.388007
C14	H29	1.081894
C15	H30	1.081880
C15	C19	1.388896
C16	H31	1.081749
C16	C18	1.389036
C17	H32	1.081822
C17	C19	1.388307
C18	H33	1.081937
C19	H34	1.081989

Solvation input


CPCM Dielectric	-0.03604220Eh
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	-1830.89418877	Eh
Nuclear Repulsion	1904.65485632	Eh
Electronic Energy	-3735.54904510	Eh
One Electron Energy	-6304.23137147	Eh
Two Electron Energy	2568.68232638	Eh
Potential Energy	-3656.62754130	Eh
Kinetic Energy	1825.73335253	Eh
Virial Ratio	2.00282672
Dispersion correction	-0.019039703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83437	2.06275	1.22838
y	-8.16125	6.61637	-1.54487
z	-9.44725	7.01746	-2.42979
μ [Debye]			7.95686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89418877	Eh
Final Single Point Energy	-1830.91322848
CPCM Dielectric	-0.0360422	Eh
Nuclear Repulsion	1904.65485632	Eh
Dispersion correction	-0.019039703	Eh

Report data

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