Coumaphos_CONF1_gas

Title:	Coumaphos_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385625
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_CONF1_gas
Cl	6.149798	0.253417	0.389451
S	-3.127556	0.615601	1.761968
P	-3.125957	0.054875	-0.065421
O	-1.739988	-0.547800	-0.654059
O	2.776232	-1.608320	-0.326434
O	-4.117023	-1.122260	-0.465943
O	-3.428294	1.160057	-1.171106
O	4.863764	-2.287411	-0.229391
C	2.169506	0.676063	0.019117
C	1.834065	-0.648783	-0.255025
C	3.561639	1.011499	0.238576
C	-0.480604	-0.096387	-0.408840
C	0.523243	-1.045713	-0.460242
C	1.127928	1.606842	0.063343
C	-0.183190	1.240886	-0.151129
C	4.467191	0.014442	0.155974
C	3.919285	2.427643	0.544010
C	4.102882	-1.374752	-0.141861
C	-4.446449	-2.182215	0.443876
C	-4.395893	2.196360	-0.957848
C	-3.286639	-3.114296	0.714656
C	-5.818365	1.684069	-0.946621
H	0.294081	-2.082977	-0.664207
H	1.345085	2.645951	0.267445
H	-0.959278	1.991007	-0.117440
H	3.624851	3.081928	-0.278217
H	4.983534	2.557420	0.710191
H	3.393940	2.769145	1.437151
H	-5.266031	-2.712458	-0.038873
H	-4.820385	-1.752962	1.376389
H	-4.241007	2.891049	-1.782199
H	-4.166807	2.718206	-0.025321
H	-2.861463	-3.504261	-0.209304
H	-2.497615	-2.624706	1.285149
H	-3.638820	-3.959793	1.306126
H	-6.504304	2.530910	-0.917154
H	-6.020499	1.068654	-0.070395
H	-6.039514	1.100693	-1.839333

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	1.715455
S2	P3	1.911483
P3	O7	1.592286
P3	O6	1.590056
P3	O4	1.621919
O4	C12	1.360130
O5	C10	1.346659
O5	C18	1.359640
O6	C19	1.435199
O7	C20	1.433754
O8	C18	1.191448
C9	C11	1.448694
C9	C14	1.397566
C9	C10	1.393876
C10	C13	1.384891
C11	C17	1.492201
C11	C16	1.349433
C12	C13	1.382596
C12	C15	1.393976
C13	H23	1.081681
C14	H24	1.081001
C14	C15	1.378025
C15	H25	1.079875
C16	C18	1.466727
C17	H27	1.084935
C17	H28	1.091014
C17	H26	1.091255
C19	C21	1.512368
C19	H30	1.092551
C19	H29	1.088999
C20	C22	1.511951
C20	H31	1.089099
C20	H32	1.092891
C21	H34	1.089825
C21	H35	1.090291
C21	H33	1.089288
C22	H36	1.090193
C22	H37	1.089663
C22	H38	1.089114

Total SCF energy

	Value	Units
Total Energy	-2119.23145471	Eh
Nuclear Repulsion	2296.90827000	Eh
Electronic Energy	-4416.13972471	Eh
One Electron Energy	-7480.91880857	Eh
Two Electron Energy	3064.77908386	Eh
Potential Energy	-4232.55948091	Eh
Kinetic Energy	2113.32802620	Eh
Virial Ratio	2.00279343
Dispersion correction	-0.018719931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.64028	34.51350	-2.12679
y	5.99012	-4.50639	1.48373
z	-0.47848	0.28754	-0.19095
μ [Debye]			6.60922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23145471	Eh
Final Single Point Energy	-2119.25017464
Nuclear Repulsion	2296.90827	Eh
Dispersion correction	-0.018719931	Eh

Report data

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