Coumaphos_CONF133_water

Title:	Coumaphos_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385515
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_CONF133_water
Cl	5.799777	0.987858	0.395350
S	-2.714139	-1.331614	1.654782
P	-3.008134	-0.508231	-0.055681
O	-1.863151	-0.805763	-1.179603
O	2.409310	-0.918023	0.822182
O	-4.291506	-0.946233	-0.877382
O	-3.150613	1.071064	-0.102220
O	4.334096	-1.071223	1.852072
C	2.012006	0.671295	-0.919277
C	1.578322	-0.361662	-0.092560
C	3.377541	1.138676	-0.800967
C	-0.583194	-0.320767	-1.061188
C	0.294469	-0.878212	-0.153010
C	1.092130	1.199260	-1.833204
C	-0.197332	0.719686	-1.901541
C	4.158214	0.546569	0.131234
C	3.841517	2.229850	-1.699739
C	3.686732	-0.520258	0.998607
C	-4.624058	-2.345825	-1.059415
C	-2.963717	1.933472	1.043541
C	-5.742880	-2.750649	-0.135525
C	-1.511875	2.280154	1.249993
H	0.000904	-1.694623	0.492537
H	1.386858	2.001449	-2.494852
H	-0.902539	1.137333	-2.606970
H	4.880710	2.495682	-1.536317
H	3.234873	3.124264	-1.551251
H	3.726386	1.933464	-2.743151
H	-3.744861	-2.974537	-0.905333
H	-4.916492	-2.441595	-2.103664
H	-3.387551	1.460689	1.930195
H	-3.552471	2.821140	0.820728
H	-6.632785	-2.141507	-0.292407
H	-6.008865	-3.788770	-0.336172
H	-5.445114	-2.676023	0.909764
H	-1.081787	2.754873	0.368145
H	-0.915907	1.402069	1.501519
H	-1.433684	2.983092	2.079981

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	1.720239
S2	P3	1.920957
P3	O4	1.631782
P3	O7	1.586392
P3	O6	1.585586
O4	C12	1.373875
O5	C18	1.349500
O5	C10	1.355298
O6	C19	1.450029
O7	C20	1.446183
O8	C18	1.204593
C9	C10	1.392316
C9	C11	1.448146
C9	C14	1.400065
C10	C13	1.385192
C11	C17	1.487859
C11	C16	1.352420
C12	C15	1.391986
C12	C13	1.380516
C13	H23	1.081406
C14	C15	1.377452
C14	H24	1.080810
C15	H25	1.081377
C16	C18	1.453531
C17	H27	1.090890
C17	H28	1.090783
C17	H26	1.085032
C19	H30	1.088644
C19	H29	1.091791
C19	C21	1.506392
C20	C22	1.506870
C20	H31	1.090557
C20	H32	1.088224
C21	H34	1.090276
C21	H35	1.089432
C21	H33	1.089769
C22	H38	1.090466
C22	H37	1.090631
C22	H36	1.089949

Solvation input


CPCM Dielectric	-0.03645544Eh
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	-2119.24289509	Eh
Nuclear Repulsion	2333.86830212	Eh
Electronic Energy	-4453.11119721	Eh
One Electron Energy	-7555.04447191	Eh
Two Electron Energy	3101.93327471	Eh
Potential Energy	-4232.50424192	Eh
Kinetic Energy	2113.26134683	Eh
Virial Ratio	2.00283048
Dispersion correction	-0.019755710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.75794	26.84522	-1.91272
y	5.73467	-3.55994	2.17473
z	-6.31295	3.49171	-2.82124
μ [Debye]			10.27695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24289509	Eh
Final Single Point Energy	-2119.2626508
CPCM Dielectric	-0.03645544	Eh
Nuclear Repulsion	2333.86830212	Eh
Dispersion correction	-0.019755710	Eh

Report data

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