Coumaphos_CONF91_gas

Title:	Coumaphos_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385590
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_CONF91_gas
Cl	5.984431	-0.555079	0.307825
S	-3.067981	1.040387	1.991997
P	-2.967764	0.377291	0.210150
O	-1.809042	0.984602	-0.756880
O	2.364309	-1.142875	-1.070163
O	-2.657172	-1.186392	0.041190
O	-4.251748	0.685092	-0.671834
O	4.255438	-2.229055	-1.333569
C	2.211192	0.829806	0.270399
C	1.636224	-0.131328	-0.559518
C	3.623608	0.726847	0.580184
C	-0.489560	0.920889	-0.397470
C	0.291725	-0.101899	-0.895485
C	1.382664	1.845809	0.757749
C	0.044136	1.898248	0.436355
C	4.309787	-0.301413	0.039660
C	4.239527	1.751732	1.473300
C	3.692225	-1.306413	-0.832571
C	-3.066201	-2.148609	1.021927
C	-4.382564	0.276091	-2.042824
C	-4.558804	-2.391269	1.007430
C	-5.843809	0.026814	-2.327625
H	-0.126612	-0.863082	-1.539719
H	1.791218	2.608776	1.405301
H	-0.589681	2.683816	0.821939
H	4.128337	2.748986	1.044814
H	5.297147	1.573311	1.637167
H	3.744209	1.757744	2.445600
H	-2.738582	-1.818435	2.010058
H	-2.519956	-3.056407	0.768913
H	-3.799781	-0.627215	-2.236854
H	-3.988245	1.070584	-2.678952
H	-4.803314	-3.189676	1.708008
H	-5.113144	-1.504529	1.315222
H	-4.905289	-2.697026	0.020094
H	-6.443462	0.917183	-2.143148
H	-6.234526	-0.783679	-1.712737
H	-5.969700	-0.253214	-3.373751

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	1.714844
S2	P3	1.903869
P3	O4	1.626841
P3	O7	1.587845
P3	O6	1.603159
O4	C12	1.369039
O5	C18	1.358880
O5	C10	1.346883
O6	C19	1.433531
O7	C20	1.436666
O8	C18	1.191418
C9	C14	1.398653
C9	C11	1.449650
C9	C10	1.393962
C10	C13	1.386152
C11	C16	1.349195
C11	C17	1.492448
C12	C15	1.391160
C12	C13	1.380044
C13	H23	1.081408
C14	H24	1.080906
C14	C15	1.377571
C15	H25	1.080517
C16	C18	1.467036
C17	H27	1.085010
C17	H28	1.091212
C17	H26	1.091091
C19	C21	1.512269
C19	H29	1.092132
C19	H30	1.089264
C20	H31	1.092358
C20	C22	1.509466
C20	H32	1.091497
C21	H34	1.090109
C21	H33	1.089976
C21	H35	1.090125
C22	H36	1.089207
C22	H38	1.090249
C22	H37	1.089792

Total SCF energy

	Value	Units
Total Energy	-2119.23090027	Eh
Nuclear Repulsion	2303.64994574	Eh
Electronic Energy	-4422.88084601	Eh
One Electron Energy	-7494.44283685	Eh
Two Electron Energy	3071.56199084	Eh
Potential Energy	-4232.55973500	Eh
Kinetic Energy	2113.32883473	Eh
Virial Ratio	2.00279278
Dispersion correction	-0.018749672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.34821	34.03355	-1.31467
y	-1.02569	1.58862	0.56293
z	-1.27893	1.27532	-0.00361
μ [Debye]			3.63509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23090027	Eh
Final Single Point Energy	-2119.24964994
Nuclear Repulsion	2303.64994574	Eh
Dispersion correction	-0.018749672	Eh

Report data

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