edifenphos_CONF152_water

Title:	edifenphos_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398278
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_CONF152_water
S	0.122766	0.845683	-1.094343
S	-1.032206	-2.141647	-0.467154
P	-0.683726	-0.298405	0.459557
O	-2.133677	0.262540	0.783835
O	0.157051	-0.351791	1.678913
C	0.314904	2.375707	-0.204331
C	0.631619	-2.771643	-0.377426
C	-3.165799	0.529208	-0.191454
C	-0.624783	3.384859	-0.384276
C	1.040347	-3.459701	0.759624
C	1.412518	2.565997	0.627564
C	1.488313	-2.612816	-1.460444
C	-4.031473	1.646902	0.325402
C	-0.461150	4.593793	0.275863
C	2.322956	-3.985271	0.811427
C	1.561937	3.774862	1.289731
C	2.770973	-3.138548	-1.396503
C	0.628897	4.788236	1.113287
C	3.188736	-3.821539	-0.262306
H	-2.715873	0.799180	-1.149022
H	-3.745153	-0.384227	-0.331512
H	-1.475626	3.229815	-1.035233
H	0.363903	-3.589168	1.593855
H	2.147227	1.782116	0.752879
H	1.160016	-2.085632	-2.346409
H	-3.460611	2.565774	0.458087
H	-4.822687	1.844020	-0.396934
H	-4.501428	1.384812	1.273073
H	-1.188573	5.381925	0.134951
H	2.645516	-4.522000	1.693565
H	2.412954	3.926511	1.939818
H	3.441962	-3.014408	-2.235782
H	0.753465	5.731861	1.626789
H	4.189014	-4.231826	-0.216892

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	2.091404
S1	C6	1.780453
S2	P3	2.092313
S2	C7	1.781365
P3	O5	1.482088
P3	O4	1.588135
O4	C8	1.444845
C6	C9	1.390604
C6	C11	1.390329
C7	C12	1.389992
C7	C10	1.390455
C8	H20	1.091904
C8	H21	1.090702
C8	C13	1.505248
C9	H22	1.082459
C9	C14	1.387112
C10	H23	1.081795
C10	C15	1.387081
C11	H24	1.081652
C11	C16	1.386415
C12	H25	1.081959
C12	C17	1.387696
C13	H28	1.089784
C13	H26	1.089869
C13	H27	1.089332
C14	H29	1.081736
C14	C18	1.388269
C15	H30	1.081800
C15	C19	1.388987
C16	C18	1.388749
C16	H31	1.081592
C17	C19	1.388310
C17	H32	1.081678
C18	H33	1.081494
C19	H34	1.082106

Solvation input


CPCM Dielectric	-0.03549340Eh
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	-1830.89578641	Eh
Nuclear Repulsion	1864.50970940	Eh
Electronic Energy	-3695.40549581	Eh
One Electron Energy	-6224.74713282	Eh
Two Electron Energy	2529.34163701	Eh
Potential Energy	-3656.63739476	Eh
Kinetic Energy	1825.74160835	Eh
Virial Ratio	2.00282306
Dispersion correction	-0.016740703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.81602	3.27306	-0.54296
y	8.44276	-7.63409	0.80867
z	0.62534	-2.11646	-1.49112
μ [Debye]			4.52711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89578641	Eh
Final Single Point Energy	-1830.91252711
CPCM Dielectric	-0.0354934	Eh
Nuclear Repulsion	1864.5097094	Eh
Dispersion correction	-0.016740703	Eh

Report data

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