Coumaphos_CONF65_water

Title:	Coumaphos_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385473
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClO5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Coumaphos_CONF65_water
Cl	5.858753	-0.414239	0.829065
S	-2.989600	0.896024	1.499496
P	-3.068063	0.064366	-0.226529
O	-1.842587	0.448661	-1.232300
O	2.390659	-1.509203	-0.618737
O	-3.095177	-1.521673	-0.279401
O	-4.292120	0.393985	-1.179662
O	4.312609	-2.541202	-0.437207
C	2.091023	0.763190	0.060537
C	1.596141	-0.419183	-0.482621
C	3.467027	0.808280	0.508655
C	-0.546138	0.546296	-0.790483
C	0.282967	-0.551035	-0.905004
C	1.218354	1.854835	0.146136
C	-0.089369	1.755237	-0.273639
C	4.210654	-0.309278	0.346568
C	3.980534	2.063443	1.121113
C	3.689596	-1.527298	-0.251231
C	-3.053187	-2.375989	0.885092
C	-4.609652	1.753273	-1.564662
C	-1.637167	-2.666123	1.310424
C	-5.760897	2.288266	-0.754321
H	-0.073194	-1.484895	-1.319896
H	1.567100	2.794391	0.550240
H	-0.754428	2.604801	-0.207989
H	5.017844	1.986516	1.430367
H	3.383919	2.326930	1.995548
H	3.897454	2.890382	0.414430
H	-3.566303	-3.286038	0.580622
H	-3.624668	-1.922762	1.695675
H	-4.862371	1.701368	-2.622077
H	-3.733198	2.396777	-1.468940
H	-1.060904	-3.120907	0.505002
H	-1.122923	-1.764758	1.644350
H	-1.656698	-3.368107	2.144649
H	-5.498380	2.392308	0.296959
H	-6.639127	1.649127	-0.835478
H	-6.029344	3.274168	-1.133092

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.720480
S2	P3	1.917544
P3	O7	1.586010
P3	O6	1.587152
P3	O4	1.631272
O4	C12	1.373141
O5	C10	1.355703
O5	C18	1.350046
O6	C19	1.444875
O7	C20	1.448004
O8	C18	1.204464
C9	C11	1.447836
C9	C14	1.400203
C9	C10	1.392097
C10	C13	1.385719
C11	C17	1.488028
C11	C16	1.352105
C12	C13	1.380096
C12	C15	1.391871
C13	H23	1.082165
C14	H24	1.080597
C14	C15	1.377051
C15	H25	1.080913
C16	C18	1.453423
C17	H26	1.085158
C17	H27	1.090876
C17	H28	1.090931
C19	C21	1.506718
C19	H30	1.090436
C19	H29	1.088200
C20	H32	1.091527
C20	H31	1.088434
C20	C22	1.506066
C21	H34	1.090143
C21	H35	1.090456
C21	H33	1.089776
C22	H38	1.089740
C22	H36	1.088545
C22	H37	1.089208

Solvation input


CPCM Dielectric	-0.03618464Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2119.24354736	Eh
Nuclear Repulsion	2325.89190752	Eh
Electronic Energy	-4445.13545489	Eh
One Electron Energy	-7539.05081170	Eh
Two Electron Energy	3093.91535681	Eh
Potential Energy	-4232.51454099	Eh
Kinetic Energy	2113.27099363	Eh
Virial Ratio	2.00282621
Dispersion correction	-0.019430638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.63682	26.89080	-1.74602
y	9.00448	-6.37144	2.63304
z	2.20566	-2.06826	0.13740
μ [Debye]			8.03801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24354736	Eh
Final Single Point Energy	-2119.262978
CPCM Dielectric	-0.03618464	Eh
Nuclear Repulsion	2325.89190752	Eh
Dispersion correction	-0.019430638	Eh

Report data

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