Coumaphos_CONF51_water

Title:	Coumaphos_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385479
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_CONF51_water
Cl	6.183327	0.186899	0.463449
S	-3.037049	1.756543	0.625258
P	-3.080842	0.032871	-0.212436
O	-1.678069	-0.479027	-0.854382
O	2.892907	-0.066600	-1.639838
O	-3.440473	-1.223785	0.687327
O	-4.030520	-0.157232	-1.467641
O	5.005769	0.074830	-2.199187
C	2.178464	-0.120558	0.641896
C	1.898182	-0.144650	-0.722170
C	3.554332	-0.010180	1.074485
C	-0.433064	-0.340349	-0.310146
C	0.608836	-0.243199	-1.213334
C	1.096676	-0.217101	1.522952
C	-0.197643	-0.332089	1.064569
C	4.503749	0.056879	0.113632
C	3.846980	0.025552	2.532982
C	4.198348	0.025792	-1.306423
C	-4.488060	-1.197051	1.682157
C	-4.329963	0.910355	-2.395757
C	-3.939436	-1.713780	2.985578
C	-5.705380	1.463134	-2.127760
H	0.423938	-0.252792	-2.279749
H	1.267995	-0.210102	2.590069
H	-1.002977	-0.429063	1.778650
H	3.352294	0.881109	2.994905
H	4.908571	0.094288	2.746640
H	3.459891	-0.870668	3.018900
H	-5.299523	-1.822394	1.310911
H	-4.872158	-0.182177	1.801556
H	-4.266207	0.464178	-3.386616
H	-3.573005	1.693618	-2.333585
H	-3.549705	-2.726617	2.884794
H	-3.147013	-1.068668	3.366091
H	-4.738949	-1.736062	3.726044
H	-6.468606	0.688963	-2.202101
H	-5.933198	2.230076	-2.868008
H	-5.765422	1.920645	-1.140717

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	1.720540
S2	P3	1.916949
P3	O7	1.585423
P3	O6	1.586850
P3	O4	1.625394
O4	C12	1.365819
O5	C18	1.350510
O5	C10	1.355612
O6	C19	1.444936
O7	C20	1.445962
O8	C18	1.204724
C9	C14	1.398515
C9	C10	1.392772
C9	C11	1.446489
C10	C13	1.383245
C11	C17	1.487996
C11	C16	1.352453
C12	C13	1.382296
C12	C15	1.394752
C13	H23	1.082368
C14	H24	1.080804
C14	C15	1.377897
C15	H25	1.080684
C16	C18	1.452857
C17	H27	1.085058
C17	H26	1.090901
C17	H28	1.090488
C19	H30	1.091676
C19	H29	1.089656
C19	C21	1.505624
C20	H31	1.088550
C20	H32	1.091032
C20	C22	1.506373
C21	H33	1.089902
C21	H35	1.089958
C21	H34	1.090364
C22	H36	1.089670
C22	H38	1.089576
C22	H37	1.089985

Solvation input


CPCM Dielectric	-0.03658858Eh
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	-2119.24426473	Eh
Nuclear Repulsion	2277.68275366	Eh
Electronic Energy	-4396.92701839	Eh
One Electron Energy	-7442.64106354	Eh
Two Electron Energy	3045.71404515	Eh
Potential Energy	-4232.51254312	Eh
Kinetic Energy	2113.26827839	Eh
Virial Ratio	2.00282784
Dispersion correction	-0.017962113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.66270	35.40543	-3.25726
y	-1.98838	1.37298	-0.61541
z	10.84096	-8.42818	2.41278
μ [Debye]			10.42138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24426473	Eh
Final Single Point Energy	-2119.26222684
CPCM Dielectric	-0.03658858	Eh
Nuclear Repulsion	2277.68275366	Eh
Dispersion correction	-0.017962113	Eh

Report data

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