Coumaphos_CONF10_gas

Title:	Coumaphos_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385624
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_CONF10_gas
Cl	6.146742	0.343073	0.398187
S	-3.012107	0.321050	1.938199
P	-3.093703	-0.098167	0.076557
O	-1.729468	-0.638467	-0.612764
O	2.813375	-1.607161	-0.269791
O	-4.110707	-1.236923	-0.370035
O	-3.446623	1.086576	-0.930616
O	4.916760	-2.236332	-0.165656
C	2.158900	0.671751	0.020010
C	1.850882	-0.666595	-0.219128
C	3.543762	1.042635	0.227368
C	-0.473942	-0.166013	-0.378315
C	0.547527	-1.096484	-0.408698
C	1.099006	1.582122	0.044436
C	-0.204184	1.182983	-0.155673
C	4.470079	0.063333	0.169892
C	3.870999	2.473469	0.496837
C	4.135320	-1.339776	-0.095722
C	-4.470541	-2.320307	0.499950
C	-4.625825	1.877390	-0.733220
C	-3.335528	-3.292602	0.729533
C	-4.499452	3.140090	-1.548922
H	0.338886	-2.143235	-0.584210
H	1.295381	2.630237	0.221054
H	-0.997174	1.916159	-0.147797
H	4.935648	2.634770	0.629239
H	3.362584	2.816024	1.399522
H	3.534765	3.104848	-0.327072
H	-5.306315	-2.807904	-0.000034
H	-4.829058	-1.916098	1.449397
H	-4.739283	2.111429	0.328899
H	-5.497083	1.297507	-1.046670
H	-2.531125	-2.842736	1.311425
H	-3.705647	-4.149354	1.293220
H	-2.926291	-3.659671	-0.210946
H	-5.403371	3.737825	-1.434057
H	-4.373903	2.920116	-2.608196
H	-3.654863	3.743442	-1.218173

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	1.715101
S2	P3	1.910003
P3	O7	1.594543
P3	O6	1.590757
P3	O4	1.621180
O4	C12	1.361809
O5	C10	1.346709
O5	C18	1.359902
O6	C19	1.435296
O7	C20	1.433482
O8	C18	1.191366
C9	C11	1.448584
C9	C14	1.397407
C9	C10	1.393999
C10	C13	1.385451
C11	C17	1.492308
C11	C16	1.349222
C12	C13	1.382063
C12	C15	1.393603
C13	H23	1.081676
C14	H24	1.080880
C14	C15	1.377556
C15	H25	1.080020
C16	C18	1.466741
C17	H26	1.084908
C17	H27	1.091178
C17	H28	1.091109
C19	C21	1.512058
C19	H30	1.092414
C19	H29	1.089152
C20	H32	1.092523
C20	H31	1.093501
C20	C22	1.508559
C21	H33	1.089973
C21	H34	1.090300
C21	H35	1.089365
C22	H37	1.089134
C22	H36	1.089748
C22	H38	1.089385

Total SCF energy

	Value	Units
Total Energy	-2119.23228059	Eh
Nuclear Repulsion	2289.73725458	Eh
Electronic Energy	-4408.96953516	Eh
One Electron Energy	-7466.59605045	Eh
Two Electron Energy	3057.62651529	Eh
Potential Energy	-4232.56261366	Eh
Kinetic Energy	2113.33033307	Eh
Virial Ratio	2.00279272
Dispersion correction	-0.018140729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.69520	32.48728	-2.20792
y	8.62252	-7.14117	1.48135
z	-2.42295	2.13018	-0.29277
μ [Debye]			6.79902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23228059	Eh
Final Single Point Energy	-2119.25042131
Nuclear Repulsion	2289.73725458	Eh
Dispersion correction	-0.018140729	Eh

Report data

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