Coumaphos_CONF9_gas

Title:	Coumaphos_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385591
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_CONF9_gas
Cl	6.029474	0.822781	0.102885
S	-2.506225	0.324000	1.660851
P	-2.833347	-0.229981	-0.138145
O	-1.690584	-1.178263	-0.798785
O	2.230834	1.451745	-0.625287
O	-4.118312	-1.124573	-0.422714
O	-2.964746	0.902775	-1.249252
O	3.980405	2.780489	-0.575853
C	2.402233	-0.886527	-0.168192
C	1.652853	0.242218	-0.495334
C	3.829075	-0.741616	0.035793
C	-0.353104	-1.034767	-0.581307
C	0.283946	0.184374	-0.708105
C	1.721849	-2.103349	-0.056969
C	0.361962	-2.183963	-0.253781
C	4.359681	0.491204	-0.104475
C	4.630905	-1.951241	0.387169
C	3.560249	1.673077	-0.446456
C	-4.536097	-2.137985	0.505804
C	-3.549526	2.180268	-0.955063
C	-5.722751	-1.664558	1.311572
C	-5.042843	2.102418	-0.730830
H	-0.251113	1.083954	-0.978649
H	2.266413	-3.002342	0.195512
H	-0.156593	-3.127688	-0.158200
H	4.261687	-2.398768	1.311291
H	5.682840	-1.722350	0.522416
H	4.548716	-2.705318	-0.397273
H	-3.714685	-2.417817	1.170060
H	-4.787650	-3.009938	-0.097757
H	-3.317772	2.795649	-1.823266
H	-3.049515	2.614735	-0.086206
H	-6.555547	-1.386531	0.666386
H	-6.060684	-2.464075	1.971256
H	-5.455337	-0.809287	1.931050
H	-5.285327	1.563324	0.184843
H	-5.547093	1.616824	-1.565174
H	-5.444735	3.111205	-0.631989

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	1.714978
S2	P3	1.910573
P3	O7	1.592156
P3	O6	1.591355
P3	O4	1.625297
O4	C12	1.362623
O5	C10	1.346813
O5	C18	1.359527
O6	C19	1.436556
O7	C20	1.435445
O8	C18	1.191485
C9	C11	1.448616
C9	C14	1.398552
C9	C10	1.393793
C10	C13	1.386551
C11	C16	1.349468
C11	C17	1.493181
C12	C15	1.392567
C12	C13	1.381382
C13	H23	1.081076
C14	H24	1.080965
C14	C15	1.376418
C15	H25	1.081042
C16	C18	1.467265
C17	H27	1.085012
C17	H26	1.091148
C17	H28	1.091209
C19	H30	1.089893
C19	H29	1.092822
C19	C21	1.510478
C20	C22	1.512064
C20	H31	1.089119
C20	H32	1.092559
C21	H33	1.089547
C21	H35	1.089381
C21	H34	1.090234
C22	H38	1.090384
C22	H36	1.089898
C22	H37	1.089128

Total SCF energy

	Value	Units
Total Energy	-2119.23124757	Eh
Nuclear Repulsion	2305.53571007	Eh
Electronic Energy	-4424.76695763	Eh
One Electron Energy	-7498.34953609	Eh
Two Electron Energy	3073.58257846	Eh
Potential Energy	-4232.55450784	Eh
Kinetic Energy	2113.32326027	Eh
Virial Ratio	2.00279559
Dispersion correction	-0.018674802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.88227	35.33947	-1.54280
y	-10.39783	8.40664	-1.99119
z	3.05752	-3.03485	0.02267
μ [Debye]			6.40290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23124757	Eh
Final Single Point Energy	-2119.24992237
Nuclear Repulsion	2305.53571007	Eh
Dispersion correction	-0.018674802	Eh

Report data

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