Coumaphos_CONF63_gas

Title:	Coumaphos_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385597
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_CONF63_gas
Cl	5.880101	-0.714861	0.683394
S	-3.214448	1.167516	1.383387
P	-3.002116	0.274319	-0.298586
O	-1.758686	0.789061	-1.214355
O	2.353076	-1.445382	-0.856803
O	-2.769229	-1.296979	-0.275526
O	-4.170102	0.413253	-1.362030
O	4.211027	-2.614751	-0.760846
C	2.167700	0.723215	0.130278
C	1.623082	-0.348727	-0.575075
C	3.552869	0.648228	0.550444
C	-0.475434	0.758445	-0.744359
C	0.309427	-0.344550	-1.017311
C	1.337624	1.818700	0.390654
C	0.026795	1.843496	-0.032397
C	4.239017	-0.473897	0.249401
C	4.143852	1.805311	1.284819
C	3.649309	-1.602475	-0.479498
C	-2.857855	-2.096356	0.915138
C	-4.850248	1.659531	-1.572043
C	-1.521284	-2.200274	1.610401
C	-6.229056	1.613824	-0.959187
H	-0.083968	-1.185200	-1.572551
H	1.723569	2.666280	0.939264
H	-0.610031	2.690027	0.180321
H	3.595496	1.992661	2.209462
H	4.082401	2.711436	0.680243
H	5.185528	1.642435	1.540626
H	-3.204385	-3.072123	0.576634
H	-3.611242	-1.683115	1.588470
H	-4.896684	1.797887	-2.652197
H	-4.276368	2.491102	-1.155375
H	-1.611166	-2.866901	2.468801
H	-0.755016	-2.606348	0.950612
H	-1.190001	-1.228526	1.975527
H	-6.169362	1.506030	0.123082
H	-6.814608	0.788331	-1.362415
H	-6.759059	2.541184	-1.178116

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	1.714518
S2	P3	1.916225
P3	O7	1.585688
P3	O6	1.588630
P3	O4	1.627793
O4	C12	1.366956
O5	C10	1.347187
O5	C18	1.359138
O6	C19	1.436850
O7	C20	1.435240
O8	C18	1.191380
C9	C14	1.398896
C9	C10	1.393984
C9	C11	1.449433
C10	C13	1.386102
C11	C16	1.349293
C11	C17	1.492451
C12	C15	1.391567
C12	C13	1.380981
C13	H23	1.081547
C14	H24	1.080888
C14	C15	1.377628
C15	H25	1.080468
C16	C18	1.467221
C17	H28	1.084922
C17	H26	1.091219
C17	H27	1.091032
C19	H29	1.089399
C19	C21	1.510169
C19	H30	1.091667
C20	H31	1.089969
C20	H32	1.092914
C20	C22	1.509567
C21	H34	1.089672
C21	H35	1.089660
C21	H33	1.090560
C22	H38	1.090335
C22	H36	1.089261
C22	H37	1.089451

Total SCF energy

	Value	Units
Total Energy	-2119.23134573	Eh
Nuclear Repulsion	2326.15048567	Eh
Electronic Energy	-4445.38183139	Eh
One Electron Energy	-7539.44689514	Eh
Two Electron Energy	3094.06506375	Eh
Potential Energy	-4232.56697804	Eh
Kinetic Energy	2113.33563231	Eh
Virial Ratio	2.00278977
Dispersion correction	-0.019346795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.47276	28.25268	-1.22008
y	8.01354	-6.56019	1.45334
z	4.57401	-4.18843	0.38559
μ [Debye]			4.92183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23134573	Eh
Final Single Point Energy	-2119.25069252
Nuclear Repulsion	2326.15048567	Eh
Dispersion correction	-0.019346795	Eh

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