Coumaphos_CONF12_water

Title:	Coumaphos_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385519
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_CONF12_water
Cl	6.273912	0.539312	0.138718
S	-3.076217	0.487697	1.877550
P	-3.019843	-0.125291	0.062074
O	-1.601646	-0.737565	-0.443330
O	2.986020	-1.509570	-0.422321
O	-3.981954	-1.316897	-0.344461
O	-3.285871	0.933606	-1.091011
O	5.103912	-2.061718	-0.479459
C	2.258866	0.725372	0.017317
C	1.983916	-0.610192	-0.266652
C	3.636260	1.143950	0.161443
C	-0.358130	-0.203140	-0.268733
C	0.694271	-1.090974	-0.401120
C	1.168468	1.591669	0.144051
C	-0.128011	1.146923	-0.002034
C	4.592780	0.201509	-0.003283
C	3.922650	2.567677	0.486965
C	4.293261	-1.185913	-0.315582
C	-4.347888	-2.399589	0.539743
C	-4.240207	2.008223	-0.951331
C	-5.836142	-2.614148	0.457280
C	-5.668403	1.522426	-0.933024
H	0.515863	-2.137372	-0.613256
H	1.333299	2.638769	0.355817
H	-0.937693	1.856667	0.087454
H	3.504074	3.223356	-0.277600
H	4.984729	2.775809	0.565790
H	3.452492	2.837194	1.433905
H	-4.046305	-2.166300	1.562272
H	-3.797045	-3.283057	0.217546
H	-4.057236	2.647681	-1.812195
H	-4.005809	2.579066	-0.051016
H	-6.111503	-3.448979	1.101760
H	-6.383546	-1.733916	0.795152
H	-6.153291	-2.856700	-0.556865
H	-6.331011	2.387752	-0.954913
H	-5.901927	0.956058	-0.030780
H	-5.895063	0.906160	-1.802656

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	1.720605
S2	P3	1.916999
P3	O7	1.587967
P3	O4	1.625299
P3	O6	1.584567
O4	C12	1.364707
O5	C18	1.350935
O5	C10	1.355480
O6	C19	1.444973
O7	C20	1.443977
O8	C18	1.204593
C9	C14	1.398392
C9	C11	1.446788
C9	C10	1.392827
C10	C13	1.382902
C11	C17	1.488282
C11	C16	1.352871
C12	C13	1.383229
C12	C15	1.395261
C13	H23	1.082488
C14	H24	1.080941
C14	C15	1.378404
C15	H25	1.080430
C16	C18	1.453335
C17	H27	1.085147
C17	H28	1.091047
C17	H26	1.090725
C19	C21	1.505900
C19	H29	1.091303
C19	H30	1.089842
C20	H32	1.091500
C20	C22	1.508668
C20	H31	1.087875
C21	H34	1.090237
C21	H33	1.090010
C21	H35	1.089911
C22	H37	1.090573
C22	H36	1.090100
C22	H38	1.089687

Solvation input


CPCM Dielectric	-0.03610439Eh
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	-2119.24439828	Eh
Nuclear Repulsion	2272.93170659	Eh
Electronic Energy	-4392.17610487	Eh
One Electron Energy	-7433.17503784	Eh
Two Electron Energy	3040.99893297	Eh
Potential Energy	-4232.50188493	Eh
Kinetic Energy	2113.25748666	Eh
Virial Ratio	2.00283303
Dispersion correction	-0.018099317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.05971	39.76005	-3.29966
y	6.15859	-3.77440	2.38419
z	-0.54891	0.44676	-0.10215
μ [Debye]			10.35063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24439828	Eh
Final Single Point Energy	-2119.26249759
CPCM Dielectric	-0.03610439	Eh
Nuclear Repulsion	2272.93170659	Eh
Dispersion correction	-0.018099317	Eh

Report data

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