Coumaphos_CONF35_gas

Title:	Coumaphos_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385604
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_CONF35_gas
Cl	5.476387	1.456571	-1.363097
S	-3.782438	1.154943	1.326380
P	-3.118767	-0.452165	0.521692
O	-1.725113	-1.054569	1.089669
O	2.237280	-0.745102	-1.395356
O	-3.960542	-1.780869	0.733347
O	-2.847355	-0.381448	-1.051225
O	4.038033	-0.722817	-2.652754
C	1.914640	0.814856	0.387132
C	1.485935	-0.263038	-0.386961
C	3.209879	1.402579	0.104407
C	-0.539318	-0.418588	0.849965
C	0.267339	-0.885458	-0.168355
C	1.065488	1.259891	1.405424
C	-0.152658	0.659034	1.641338
C	3.926873	0.877914	-0.911267
C	3.682564	2.540594	0.946581
C	3.452282	-0.240163	-1.734718
C	-5.384859	-1.764292	0.874476
C	-2.977365	0.812005	-1.836412
C	-6.092665	-1.448623	-0.423971
C	-1.726193	1.658171	-1.804266
H	-0.037716	-1.721826	-0.782404
H	1.362817	2.092576	2.027364
H	-0.801816	1.009431	2.431150
H	2.978776	3.372752	0.897507
H	4.655617	2.906338	0.635756
H	3.755289	2.236420	1.992003
H	-5.665872	-1.051101	1.652895
H	-5.639260	-2.764089	1.223353
H	-3.837707	1.389608	-1.491678
H	-3.186280	0.462239	-2.846933
H	-5.769085	-2.111034	-1.225845
H	-7.167173	-1.576880	-0.292465
H	-5.923539	-0.416658	-0.733065
H	-1.854375	2.513875	-2.468195
H	-0.853938	1.099413	-2.141421
H	-1.531012	2.042224	-0.803163

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	1.714639
S2	P3	1.915927
P3	O6	1.587085
P3	O4	1.621037
P3	O7	1.597728
O4	C12	1.366762
O5	C10	1.346761
O5	C18	1.358808
O6	C19	1.431388
O7	C20	1.434486
O8	C18	1.191155
C9	C10	1.394584
C9	C11	1.450171
C9	C14	1.398583
C10	C13	1.385703
C11	C16	1.349425
C11	C17	1.492570
C12	C13	1.380449
C12	C15	1.391778
C13	H23	1.081493
C14	H24	1.081008
C14	C15	1.378610
C15	H25	1.080735
C16	C18	1.467448
C17	H28	1.091200
C17	H27	1.084994
C17	H26	1.090969
C19	H29	1.092495
C19	H30	1.089050
C19	C21	1.512151
C20	C22	1.510782
C20	H32	1.089557
C20	H31	1.092088
C21	H35	1.090456
C21	H33	1.089263
C21	H34	1.090097
C22	H38	1.089862
C22	H36	1.090624
C22	H37	1.089363

Total SCF energy

	Value	Units
Total Energy	-2119.23050211	Eh
Nuclear Repulsion	2340.75992916	Eh
Electronic Energy	-4459.99043127	Eh
One Electron Energy	-7568.50828855	Eh
Two Electron Energy	3108.51785728	Eh
Potential Energy	-4232.56763448	Eh
Kinetic Energy	2113.33713237	Eh
Virial Ratio	2.00278866
Dispersion correction	-0.020391939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.91733	28.54182	-1.37551
y	4.79128	-3.96084	0.83043
z	1.47398	-0.75988	0.71411
μ [Debye]			4.46922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23050211	Eh
Final Single Point Energy	-2119.25089405
Nuclear Repulsion	2340.75992916	Eh
Dispersion correction	-0.020391939	Eh

Report data

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