edifenphos_CONF314_water

Title:	edifenphos_CONF314_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398246
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_CONF314_water
S	-0.328331	1.842878	-1.578575
S	-0.291794	-1.347968	-1.954202
P	0.075909	0.100544	-0.495180
O	-1.130605	-0.058240	0.538641
O	1.426529	0.060792	0.126780
C	-0.065813	2.936404	-0.194876
C	0.179723	-2.741704	-0.948734
C	-0.932343	0.011505	1.972454
C	-1.137651	3.292093	0.615702
C	-0.806430	-3.501116	-0.331483
C	1.211390	3.423912	0.056902
C	1.525188	-3.055921	-0.793554
C	-0.615186	-1.342931	2.551407
C	-0.922349	4.138788	1.693036
C	-0.438254	-4.584700	0.452777
C	1.414317	4.274379	1.132931
C	1.882451	-4.135397	-0.000499
C	0.350730	4.628022	1.952309
C	0.902926	-4.897326	0.623488
H	-0.155483	0.738229	2.210512
H	-1.873109	0.394855	2.364090
H	-2.128933	2.910324	0.411930
H	-1.850058	-3.247660	-0.456300
H	2.038250	3.145644	-0.582131
H	2.285684	-2.466548	-1.287517
H	-0.526854	-1.252787	3.634725
H	-1.405879	-2.062198	2.340609
H	0.327681	-1.737082	2.171364
H	-1.751750	4.415624	2.329852
H	-1.201589	-5.179046	0.936692
H	2.406215	4.657192	1.332036
H	2.927986	-4.380282	0.129054
H	0.514288	5.288083	2.793125
H	1.186553	-5.737864	1.241993

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	1.783070
S1	P3	2.091144
S2	C7	1.782076
S2	P3	2.088573
P3	O5	1.487477
P3	O4	1.596770
O4	C8	1.449135
C6	C11	1.390073
C6	C9	1.390104
C7	C12	1.390356
C7	C10	1.389318
C8	H20	1.090097
C8	H21	1.088750
C8	C13	1.506742
C9	C14	1.387046
C9	H22	1.081624
C10	C15	1.387361
C10	H23	1.081193
C11	C16	1.386475
C11	H24	1.081431
C12	C17	1.386305
C12	H25	1.081533
C13	H26	1.090645
C13	H27	1.089484
C13	H28	1.090315
C14	H29	1.081702
C14	C18	1.388273
C15	H30	1.081712
C15	C19	1.387675
C16	H31	1.081689
C16	C18	1.388402
C17	H32	1.081617
C17	C19	1.389016
C18	H33	1.081390
C19	H34	1.081433

Solvation input


CPCM Dielectric	-0.03009551Eh
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	-1830.89341491	Eh
Nuclear Repulsion	1884.72592259	Eh
Electronic Energy	-3715.61933750	Eh
One Electron Energy	-6265.24132585	Eh
Two Electron Energy	2549.62198835	Eh
Potential Energy	-3656.64374755	Eh
Kinetic Energy	1825.75033264	Eh
Virial Ratio	2.00281697
Dispersion correction	-0.018752169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09033	-0.82227	-0.91260
y	-4.16094	3.99787	-0.16307
z	18.60737	-16.79060	1.81677
μ [Debye]			5.18433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89341491	Eh
Final Single Point Energy	-1830.91216708
CPCM Dielectric	-0.03009551	Eh
Nuclear Repulsion	1884.72592259	Eh
Dispersion correction	-0.018752169	Eh

Report data

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