Coumaphos_CONF8_water

Title:	Coumaphos_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385466
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_CONF8_water
Cl	5.981039	0.755486	-0.532479
S	-3.599405	1.270232	1.366871
P	-3.041214	-0.103696	0.150138
O	-1.754682	-0.992468	0.589097
O	2.538642	-0.942784	-1.284607
O	-4.079789	-1.266972	-0.149238
O	-2.571652	0.358746	-1.295135
O	4.493219	-1.058817	-2.262543
C	2.146600	0.430443	0.633715
C	1.700942	-0.471455	-0.329276
C	3.528128	0.862362	0.603372
C	-0.477786	-0.484073	0.601458
C	0.395852	-0.930525	-0.368818
C	1.224930	0.862953	1.593726
C	-0.077349	0.411926	1.588176
C	4.317174	0.352319	-0.369144
C	3.998238	1.830173	1.630739
C	3.836845	-0.585003	-1.370518
C	-5.039145	-1.745595	0.818850
C	-3.183270	1.470089	-1.987855
C	-4.396081	-2.565892	1.908777
C	-4.591193	1.168447	-2.437187
H	0.078221	-1.630658	-1.130502
H	1.531524	1.559305	2.361264
H	-0.773027	0.739367	2.347627
H	3.849903	1.421310	2.631152
H	3.417718	2.751880	1.571235
H	5.047370	2.084095	1.521407
H	-5.736746	-2.345592	0.238097
H	-5.586061	-0.896257	1.231990
H	-2.531730	1.652366	-2.839895
H	-3.153202	2.350975	-1.344342
H	-3.751411	-1.964990	2.550666
H	-5.180512	-2.988668	2.536938
H	-3.814474	-3.391691	1.499757
H	-4.947656	1.997633	-3.048708
H	-5.279172	1.064047	-1.597722
H	-4.635769	0.263663	-3.042781

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	1.719787
S2	P3	1.918253
P3	O7	1.588444
P3	O6	1.587915
P3	O4	1.624120
O4	C12	1.374439
O5	C18	1.349340
O5	C10	1.355194
O6	C19	1.444520
O7	C20	1.445345
O8	C18	1.204589
C9	C14	1.399343
C9	C11	1.447789
C9	C10	1.392617
C10	C13	1.384041
C11	C17	1.487664
C11	C16	1.352230
C12	C13	1.379854
C12	C15	1.391681
C13	H23	1.082238
C14	H24	1.080750
C14	C15	1.378182
C15	H25	1.080718
C16	C18	1.453285
C17	H26	1.090870
C17	H28	1.084946
C17	H27	1.090912
C19	H30	1.091410
C19	H29	1.088080
C19	C21	1.508098
C20	H32	1.091317
C20	C22	1.508355
C20	H31	1.087980
C21	H35	1.089728
C21	H34	1.090256
C21	H33	1.090277
C22	H36	1.090217
C22	H38	1.089663
C22	H37	1.090374

Solvation input


CPCM Dielectric	-0.03486707Eh
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	-2119.24414193	Eh
Nuclear Repulsion	2303.77395784	Eh
Electronic Energy	-4423.01809977	Eh
One Electron Energy	-7495.06536849	Eh
Two Electron Energy	3072.04726872	Eh
Potential Energy	-4232.52202481	Eh
Kinetic Energy	2113.27788288	Eh
Virial Ratio	2.00282323
Dispersion correction	-0.018398379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.37142	32.04974	-2.32168
y	1.06792	-0.02444	1.04348
z	5.80277	-4.04926	1.75350
μ [Debye]			7.85651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24414193	Eh
Final Single Point Energy	-2119.26254031
CPCM Dielectric	-0.03486707	Eh
Nuclear Repulsion	2303.77395784	Eh
Dispersion correction	-0.018398379	Eh

Report data

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