Coumaphos_CONF136_water

Title:	Coumaphos_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385514
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_CONF136_water
Cl	5.930512	-0.676960	-0.340540
S	-4.629761	1.315949	-0.168993
P	-3.005473	0.352238	0.144529
O	-1.785269	1.373824	0.451829
O	2.383115	0.459016	-1.538552
O	-2.914986	-0.601937	1.412113
O	-2.478906	-0.606842	-1.010911
O	4.252712	0.074607	-2.608744
C	2.186688	0.208630	0.831131
C	1.634124	0.515444	-0.409569
C	3.580352	-0.178945	0.901534
C	-0.476948	0.952413	0.570832
C	0.308236	0.886522	-0.562097
C	1.354086	0.293640	1.953057
C	0.030332	0.656887	1.831792
C	4.272726	-0.225533	-0.259082
C	4.164229	-0.505944	2.229711
C	3.683368	0.099423	-1.547084
C	-3.794534	-1.744799	1.558029
C	-2.782826	-0.406128	-2.409067
C	-4.978282	-1.414255	2.429974
C	-3.955139	-1.256550	-2.823685
H	-0.087996	1.131514	-1.539154
H	1.745513	0.069215	2.935096
H	-0.600387	0.727045	2.706951
H	5.214489	-0.772509	2.175099
H	3.624880	-1.339371	2.682138
H	4.064001	0.344661	2.905133
H	-3.178803	-2.522331	2.007037
H	-4.116581	-2.104418	0.578434
H	-1.878766	-0.690407	-2.945328
H	-2.969212	0.650395	-2.609008
H	-5.623768	-0.668790	1.967155
H	-5.565881	-2.320213	2.582183
H	-4.665982	-1.051426	3.408764
H	-3.768912	-2.313292	-2.630757
H	-4.122979	-1.136870	-3.894176
H	-4.867096	-0.960724	-2.305806

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	1.720080
S2	P3	1.914509
P3	O6	1.589153
P3	O4	1.620793
P3	O7	1.591273
O4	C12	1.379657
O5	C10	1.356014
O5	C18	1.349088
O6	C19	1.449493
O7	C20	1.444816
O8	C18	1.204944
C9	C14	1.399704
C9	C10	1.392407
C9	C11	1.448265
C10	C13	1.385259
C11	C17	1.487244
C11	C16	1.352251
C12	C15	1.390931
C12	C13	1.379994
C13	H23	1.082433
C14	C15	1.378034
C14	H24	1.080732
C15	H25	1.081033
C16	C18	1.453234
C17	H26	1.084936
C17	H27	1.090957
C17	H28	1.090766
C19	H29	1.088710
C19	C21	1.506920
C19	H30	1.092084
C20	H32	1.091310
C20	H31	1.088905
C20	C22	1.506467
C21	H35	1.089590
C21	H34	1.090504
C21	H33	1.089299
C22	H38	1.089668
C22	H36	1.090232
C22	H37	1.090158

Solvation input


CPCM Dielectric	-0.03888749Eh
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	-2119.24401591	Eh
Nuclear Repulsion	2307.63936894	Eh
Electronic Energy	-4426.88338485	Eh
One Electron Energy	-7502.26612899	Eh
Two Electron Energy	3075.38274414	Eh
Potential Energy	-4232.50233142	Eh
Kinetic Energy	2113.25831551	Eh
Virial Ratio	2.00283245
Dispersion correction	-0.018818270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.14104	29.22320	-0.91784
y	-11.65259	9.89448	-1.75811
z	8.02521	-5.55900	2.46621
μ [Debye]			8.04412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24401591	Eh
Final Single Point Energy	-2119.26283418
CPCM Dielectric	-0.03888749	Eh
Nuclear Repulsion	2307.63936894	Eh
Dispersion correction	-0.018818270	Eh

Report data

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