Coumaphos_CONF112_water

Title:	Coumaphos_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385521
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_CONF112_water
Cl	5.872924	0.637977	0.392347
S	-2.463969	-0.631820	1.777559
P	-3.089778	-0.329536	-0.009526
O	-1.934342	-0.359636	-1.162236
O	2.405322	-1.173875	0.480701
O	-4.121323	-1.351954	-0.646580
O	-3.884961	1.016292	-0.292340
O	4.365791	-1.685703	1.309133
C	2.014637	0.852996	-0.726761
C	1.563132	-0.351095	-0.192447
C	3.408257	1.213194	-0.565840
C	-0.636934	0.044823	-0.981101
C	0.249897	-0.774493	-0.310975
C	1.084101	1.650237	-1.404062
C	-0.231586	1.259106	-1.528815
C	4.198851	0.352690	0.115220
C	3.890372	2.493702	-1.151385
C	3.709814	-0.893161	0.682441
C	-3.808003	-2.757927	-0.788761
C	-3.911524	2.135366	0.620874
C	-4.412740	-3.565665	0.330437
C	-2.669879	2.983813	0.517985
H	-0.060839	-1.724210	0.102679
H	1.393564	2.590473	-1.837929
H	-0.942118	1.881990	-2.054744
H	3.332737	3.333423	-0.734389
H	3.723601	2.501503	-2.229327
H	4.946436	2.666688	-0.972115
H	-2.727772	-2.909795	-0.841805
H	-4.225532	-3.047409	-1.751612
H	-4.056674	1.770757	1.638656
H	-4.796549	2.701405	0.336949
H	-5.488630	-3.406873	0.402311
H	-4.244230	-4.624181	0.131872
H	-3.957050	-3.326808	1.290480
H	-2.518409	3.355286	-0.495227
H	-1.777850	2.438909	0.829487
H	-2.777832	3.845703	1.177368

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	1.720671
S2	P3	1.917468
P3	O4	1.632384
P3	O7	1.588569
P3	O6	1.585958
O4	C12	1.371009
O5	C18	1.349518
O5	C10	1.356237
O6	C19	1.447462
O7	C20	1.444643
O8	C18	1.204646
C9	C11	1.448384
C9	C14	1.400081
C9	C10	1.392546
C10	C13	1.384883
C11	C17	1.488287
C11	C16	1.352534
C12	C13	1.380875
C12	C15	1.392401
C13	H23	1.081494
C14	H24	1.080764
C14	C15	1.378252
C15	H25	1.081407
C16	C18	1.453630
C17	H28	1.085050
C17	H26	1.090859
C17	H27	1.090794
C19	H29	1.092143
C19	H30	1.088675
C19	C21	1.506901
C20	C22	1.507359
C20	H31	1.090820
C20	H32	1.088248
C21	H34	1.090082
C21	H35	1.089215
C21	H33	1.089917
C22	H38	1.090548
C22	H37	1.090720
C22	H36	1.089740

Solvation input


CPCM Dielectric	-0.03808463Eh
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	-2119.24287397	Eh
Nuclear Repulsion	2323.32324133	Eh
Electronic Energy	-4442.56611529	Eh
One Electron Energy	-7533.94316774	Eh
Two Electron Energy	3091.37705245	Eh
Potential Energy	-4232.49355545	Eh
Kinetic Energy	2113.25068149	Eh
Virial Ratio	2.00283553
Dispersion correction	-0.019322993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.19928	26.31678	-1.88249
y	6.98271	-4.44286	2.53985
z	-5.12766	2.81023	-2.31744
μ [Debye]			9.96344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24287397	Eh
Final Single Point Energy	-2119.26219696
CPCM Dielectric	-0.03808463	Eh
Nuclear Repulsion	2323.32324133	Eh
Dispersion correction	-0.019322993	Eh

Report data

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