Coumaphos_CONF27_water

Title:	Coumaphos_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385494
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_CONF27_water
Cl	6.177022	0.698047	0.265554
S	-3.039533	0.068526	1.840234
P	-3.041295	-0.369568	-0.026317
O	-1.618411	-0.847692	-0.643667
O	2.980824	-1.487347	-0.311345
O	-3.959322	-1.573580	-0.498339
O	-3.411373	0.773044	-1.066778
O	5.111818	-1.977358	-0.212231
C	2.167712	0.742960	-0.027397
C	1.947417	-0.612278	-0.259434
C	3.524126	1.214035	0.150433
C	-0.398888	-0.277627	-0.407628
C	0.681400	-1.138756	-0.441406
C	1.047663	1.579704	0.007429
C	-0.225540	1.087877	-0.183586
C	4.514490	0.295407	0.081501
C	3.751585	2.663300	0.398518
C	4.269813	-1.118110	-0.149532
C	-4.436427	-2.616104	0.383472
C	-4.605360	1.573070	-0.886106
C	-5.850808	-2.330957	0.815651
C	-4.248682	2.946711	-0.381242
H	0.543751	-2.198097	-0.615836
H	1.170089	2.639556	0.180292
H	-1.059921	1.774713	-0.174891
H	3.238898	2.972118	1.310795
H	3.337974	3.255686	-0.418463
H	4.802386	2.913875	0.499681
H	-3.772999	-2.716261	1.243419
H	-4.375565	-3.535877	-0.195640
H	-5.303834	1.075791	-0.208968
H	-5.077374	1.620036	-1.866078
H	-6.212874	-3.159681	1.424556
H	-5.910055	-1.422720	1.415685
H	-6.517485	-2.229538	-0.040617
H	-3.565961	3.456715	-1.060770
H	-3.793742	2.903815	0.607942
H	-5.156627	3.545921	-0.307858

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	1.720467
S2	P3	1.917275
P3	O7	1.589050
P3	O6	1.585946
P3	O4	1.623060
O4	C12	1.366720
O5	C10	1.355127
O5	C18	1.350560
O6	C19	1.446401
O7	C20	1.448547
O8	C18	1.204662
C9	C14	1.398522
C9	C11	1.446857
C9	C10	1.392495
C10	C13	1.383146
C11	C17	1.487835
C11	C16	1.352572
C12	C13	1.381921
C12	C15	1.394577
C13	H23	1.082394
C14	H24	1.080813
C14	C15	1.378197
C15	H25	1.080746
C16	C18	1.453022
C17	H28	1.084991
C17	H26	1.091085
C17	H27	1.090621
C19	C21	1.506174
C19	H29	1.090723
C19	H30	1.088603
C20	C22	1.506319
C20	H32	1.088737
C20	H31	1.092551
C21	H34	1.090158
C21	H33	1.090248
C21	H35	1.089926
C22	H37	1.089631
C22	H38	1.090322
C22	H36	1.089941

Solvation input


CPCM Dielectric	-0.03646591Eh
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	-2119.24401418	Eh
Nuclear Repulsion	2280.41153051	Eh
Electronic Energy	-4399.65554469	Eh
One Electron Energy	-7448.16700104	Eh
Two Electron Energy	3048.51145635	Eh
Potential Energy	-4232.50873812	Eh
Kinetic Energy	2113.26472394	Eh
Virial Ratio	2.00282941
Dispersion correction	-0.018317977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.85014	37.29344	-3.55670
y	9.79135	-7.41370	2.37765
z	0.72964	-1.03214	-0.30250
μ [Debye]			10.90157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24401418	Eh
Final Single Point Energy	-2119.26233216
CPCM Dielectric	-0.03646591	Eh
Nuclear Repulsion	2280.41153051	Eh
Dispersion correction	-0.018317977	Eh

Report data

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