Coumaphos_CONF12_gas

Title:	Coumaphos_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385620
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_CONF12_gas
Cl	6.238159	0.427591	0.274023
S	-3.072878	0.569017	1.828311
P	-3.046838	-0.038593	0.016424
O	-1.646717	-0.650523	-0.528380
O	2.911419	-1.551250	-0.340994
O	-4.026434	-1.226947	-0.373832
O	-3.353744	1.030817	-1.121288
O	5.022875	-2.158774	-0.291646
C	2.238015	0.714363	0.007148
C	1.939548	-0.623666	-0.247079
C	3.623547	1.099113	0.182100
C	-0.396913	-0.151899	-0.329449
C	0.637626	-1.066466	-0.408506
C	1.167013	1.608559	0.079632
C	-0.137228	1.196476	-0.088965
C	4.559268	0.131604	0.085073
C	3.941669	2.529756	0.464350
C	4.233850	-1.271757	-0.191047
C	-4.214097	-2.378778	0.460579
C	-4.318591	2.075536	-0.936841
C	-5.684624	-2.716817	0.507152
C	-5.741430	1.564705	-0.906681
H	0.437960	-2.112565	-0.598046
H	1.354226	2.655738	0.272002
H	-0.935964	1.920668	-0.029317
H	3.572442	3.169700	-0.338647
H	5.008000	2.702407	0.566322
H	3.457707	2.852171	1.387770
H	-3.835163	-2.183872	1.467220
H	-3.633179	-3.198012	0.032510
H	-4.164353	2.744616	-1.782206
H	-4.086704	2.624526	-0.020776
H	-5.832583	-3.624645	1.092569
H	-6.257272	-1.917535	0.977051
H	-6.086249	-2.891838	-0.490473
H	-6.427243	2.412094	-0.903078
H	-5.940828	0.977564	-0.010673
H	-5.964132	0.952567	-1.779483

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	1.715222
S2	P3	1.911231
P3	O7	1.591294
P3	O4	1.622223
P3	O6	1.588740
O4	C12	1.360224
O5	C10	1.346761
O5	C18	1.359935
O6	C19	1.434634
O7	C20	1.434011
O8	C18	1.191419
C9	C14	1.397099
C9	C11	1.448565
C9	C10	1.394287
C10	C13	1.384605
C11	C17	1.492517
C11	C16	1.349467
C12	C13	1.383096
C12	C15	1.394053
C13	H23	1.081719
C14	H24	1.081036
C14	C15	1.378144
C15	H25	1.079811
C16	C18	1.466820
C17	H27	1.085020
C17	H28	1.091272
C17	H26	1.091174
C19	C21	1.509599
C19	H29	1.093117
C19	H30	1.091720
C20	C22	1.512061
C20	H31	1.089082
C20	H32	1.092857
C21	H34	1.089763
C21	H33	1.090301
C21	H35	1.089583
C22	H36	1.090147
C22	H37	1.089644
C22	H38	1.089079

Total SCF energy

	Value	Units
Total Energy	-2119.23154832	Eh
Nuclear Repulsion	2275.71882250	Eh
Electronic Energy	-4394.95037082	Eh
One Electron Energy	-7438.52876465	Eh
Two Electron Energy	3043.57839383	Eh
Potential Energy	-4232.55324000	Eh
Kinetic Energy	2113.32169168	Eh
Virial Ratio	2.00279648
Dispersion correction	-0.018081245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.24387	39.99483	-2.24904
y	6.05758	-4.64039	1.41719
z	-0.98623	0.75616	-0.23006
μ [Debye]			6.78214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23154832	Eh
Final Single Point Energy	-2119.24962957
Nuclear Repulsion	2275.7188225	Eh
Dispersion correction	-0.018081245	Eh

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