Coumaphos_CONF68_gas

Title:	Coumaphos_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385595
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_CONF68_gas
Cl	5.819727	0.839992	-0.931499
S	-3.260088	0.942480	1.596677
P	-2.972235	-0.529902	0.403404
O	-1.674471	-1.454810	0.736752
O	2.344322	-0.838676	-1.601052
O	-4.086372	-1.657063	0.343598
O	-2.755161	-0.203955	-1.135720
O	4.167940	-0.646832	-2.811645
C	2.185093	0.070091	0.603713
C	1.637656	-0.624026	-0.474410
C	3.543852	0.563483	0.496611
C	-0.412672	-0.929232	0.692700
C	0.344414	-1.121571	-0.446068
C	1.383920	0.246733	1.736372
C	0.096737	-0.242319	1.790751
C	4.209335	0.321528	-0.651844
C	4.131927	1.304118	1.651569
C	3.621586	-0.410076	-1.779888
C	-4.817987	-2.057719	1.513891
C	-2.891191	1.110372	-1.698952
C	-6.194433	-1.436125	1.516862
C	-1.575241	1.851634	-1.682439
H	-0.054821	-1.657766	-1.296330
H	1.774532	0.778232	2.592749
H	-0.515614	-0.098570	2.669216
H	5.147187	1.632920	1.455850
H	4.148159	0.672484	2.541246
H	3.532205	2.184535	1.887738
H	-4.274771	-1.785733	2.422205
H	-4.870767	-3.145304	1.471492
H	-3.657361	1.671386	-1.160282
H	-3.241929	0.948818	-2.717705
H	-6.745901	-1.690705	0.612187
H	-6.761701	-1.804924	2.372010
H	-6.131191	-0.351707	1.595999
H	-1.243078	2.041196	-0.661784
H	-1.694501	2.814847	-2.179609
H	-0.797320	1.296756	-2.206026

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	1.714752
S2	P3	1.916943
P3	O4	1.628118
P3	O6	1.585992
P3	O7	1.588164
O4	C12	1.367593
O5	C10	1.347135
O5	C18	1.359075
O6	C19	1.437140
O7	C20	1.436381
O8	C18	1.191251
C9	C14	1.398570
C9	C10	1.394215
C9	C11	1.449528
C10	C13	1.385940
C11	C17	1.492749
C11	C16	1.349207
C12	C13	1.380929
C12	C15	1.391784
C13	H23	1.081591
C14	H24	1.080949
C14	C15	1.378031
C15	H25	1.080434
C16	C18	1.467371
C17	H28	1.091135
C17	H27	1.091215
C17	H26	1.084974
C19	H30	1.089690
C19	H29	1.092746
C19	C21	1.510295
C20	C22	1.510452
C20	H32	1.089484
C20	H31	1.091750
C21	H35	1.089139
C21	H34	1.090451
C21	H33	1.089663
C22	H36	1.089955
C22	H37	1.090495
C22	H38	1.089584

Total SCF energy

	Value	Units
Total Energy	-2119.23106557	Eh
Nuclear Repulsion	2327.66656033	Eh
Electronic Energy	-4446.89762590	Eh
One Electron Energy	-7542.46756835	Eh
Two Electron Energy	3095.56994245	Eh
Potential Energy	-4232.56318965	Eh
Kinetic Energy	2113.33212408	Eh
Virial Ratio	2.00279130
Dispersion correction	-0.019406091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.44937	28.23606	-1.21331
y	4.16133	-3.77607	0.38526
z	9.31579	-7.87677	1.43902
μ [Debye]			4.88351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23106557	Eh
Final Single Point Energy	-2119.25047166
Nuclear Repulsion	2327.66656033	Eh
Dispersion correction	-0.019406091	Eh

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