Coumaphos_CONF67_gas

Title:	Coumaphos_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385596
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_CONF67_gas
Cl	5.821243	-0.831986	-0.314362
S	-3.004592	-1.100411	1.529453
P	-2.984392	0.377863	0.311076
O	-1.812156	1.484291	0.493669
O	2.310672	-0.595727	1.408207
O	-2.854556	0.004422	-1.237837
O	-4.191318	1.407458	0.382197
O	4.176690	-1.618830	1.957022
C	2.110238	0.684143	-0.598332
C	1.574277	0.170453	0.581775
C	3.489951	0.384862	-0.925155
C	-0.524000	1.196717	0.140372
C	0.264288	0.418468	0.964652
C	1.278473	1.471124	-1.402057
C	-0.028212	1.723527	-1.048422
C	4.183844	-0.388819	-0.065262
C	4.067022	0.941435	-2.183798
C	3.606660	-0.928907	1.171103
C	-2.681147	-1.333319	-1.727085
C	-5.490693	1.022195	0.846249
C	-1.235592	-1.771985	-1.698195
C	-6.216030	0.119328	-0.126503
H	-0.123705	0.011001	1.888644
H	1.659103	1.888155	-2.323943
H	-0.667942	2.327541	-1.676379
H	4.012799	2.031129	-2.180253
H	3.505332	0.589546	-3.050654
H	5.105331	0.658183	-2.320182
H	-3.063234	-1.309439	-2.747262
H	-3.300670	-2.022533	-1.149133
H	-6.026090	1.961482	0.977245
H	-5.401004	0.542918	1.823618
H	-0.869974	-1.867119	-0.676445
H	-1.146089	-2.749363	-2.173533
H	-0.593364	-1.074690	-2.235651
H	-6.266894	0.560754	-1.121209
H	-7.236027	-0.043739	0.222486
H	-5.737695	-0.857784	-0.198857

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	1.714504
S2	P3	1.915762
P3	O6	1.598577
P3	O7	1.588016
P3	O4	1.622239
O4	C12	1.366332
O5	C18	1.358975
O5	C10	1.346217
O6	C19	1.434916
O7	C20	1.432532
O8	C18	1.191049
C9	C14	1.398980
C9	C11	1.449134
C9	C10	1.394197
C10	C13	1.387147
C11	C16	1.348883
C11	C17	1.492302
C12	C15	1.391605
C12	C13	1.380763
C13	H23	1.081818
C14	C15	1.377022
C14	H24	1.081049
C15	H25	1.080934
C16	C18	1.467459
C17	H27	1.091220
C17	H28	1.084858
C17	H26	1.091048
C19	H30	1.092178
C19	C21	1.510924
C19	H29	1.089643
C20	H32	1.092246
C20	H31	1.089068
C20	C22	1.512458
C21	H35	1.089741
C21	H34	1.090516
C21	H33	1.089358
C22	H36	1.089442
C22	H37	1.090311
C22	H38	1.090315

Total SCF energy

	Value	Units
Total Energy	-2119.22965973	Eh
Nuclear Repulsion	2345.31295880	Eh
Electronic Energy	-4464.54261854	Eh
One Electron Energy	-7577.69225325	Eh
Two Electron Energy	3113.14963471	Eh
Potential Energy	-4232.56891516	Eh
Kinetic Energy	2113.33925542	Eh
Virial Ratio	2.00278725
Dispersion correction	-0.020366084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.84614	28.39267	-1.45346
y	1.31982	-0.33529	0.98453
z	-15.94725	13.66477	-2.28249
μ [Debye]			7.31914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.22965973	Eh
Final Single Point Energy	-2119.25002582
Nuclear Repulsion	2345.3129588	Eh
Dispersion correction	-0.020366084	Eh

Report data

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