Coumaphos_CONF7_octanol

Title:	Coumaphos_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385539
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_CONF7_octanol
Cl	6.249774	0.430905	0.276951
S	-2.995866	0.386865	1.855234
P	-3.026394	-0.077051	-0.004816
O	-1.628144	-0.629855	-0.621896
O	2.936303	-1.519129	-0.450577
O	-3.995734	-1.245207	-0.464065
O	-3.360100	1.067679	-1.052228
O	5.039358	-2.122599	-0.447671
C	2.248649	0.724232	-0.005794
C	1.953538	-0.600662	-0.318362
C	3.630089	1.105200	0.200077
C	-0.378191	-0.137750	-0.394649
C	0.656879	-1.048218	-0.502921
C	1.175053	1.615141	0.091978
C	-0.125382	1.203180	-0.104825
C	4.567912	0.141190	0.060291
C	3.938042	2.516319	0.558564
C	4.245795	-1.234686	-0.288867
C	-4.148090	-2.464043	0.299320
C	-4.349303	2.088606	-0.805011
C	-5.439224	-2.448242	1.074956
C	-5.759730	1.553924	-0.823117
H	0.461689	-2.087646	-0.733504
H	1.355683	2.655826	0.321835
H	-0.921433	1.930611	-0.039397
H	3.437220	2.785461	1.489973
H	3.569562	3.194477	-0.212785
H	5.000624	2.696217	0.683935
H	-3.294374	-2.611702	0.963480
H	-4.136825	-3.269236	-0.433644
H	-4.198245	2.811680	-1.604831
H	-4.125304	2.582554	0.142932
H	-5.566533	-3.408012	1.577505
H	-5.438994	-1.668880	1.836262
H	-6.297336	-2.298786	0.419737
H	-5.968968	0.904592	0.027729
H	-5.970822	1.007170	-1.742265
H	-6.452638	2.394812	-0.769419

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	1.720330
S2	P3	1.917273
P3	O7	1.587085
P3	O6	1.585912
P3	O4	1.625264
O4	C12	1.362421
O5	C10	1.351625
O5	C18	1.349751
O6	C19	1.446212
O7	C20	1.442890
O8	C18	1.201395
C9	C14	1.398530
C9	C11	1.447721
C9	C10	1.392887
C10	C13	1.384086
C11	C17	1.488155
C11	C16	1.352171
C12	C13	1.382767
C12	C15	1.394992
C13	H23	1.082441
C14	H24	1.080966
C14	C15	1.378251
C15	H25	1.080340
C16	C18	1.455577
C17	H28	1.084971
C17	H26	1.091230
C17	H27	1.091171
C19	H30	1.088898
C19	H29	1.091670
C19	C21	1.506283
C20	H32	1.092134
C20	H31	1.088745
C20	C22	1.508482
C21	H35	1.089957
C21	H34	1.089492
C21	H33	1.090835
C22	H37	1.090107
C22	H38	1.090916
C22	H36	1.090574

Solvation input


CPCM Dielectric	-0.02994406Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2119.25479527	Eh
Nuclear Repulsion	2280.52198708	Eh
Electronic Energy	-4399.77678235	Eh
One Electron Energy	-7448.35463157	Eh
Two Electron Energy	3048.57784923	Eh
Potential Energy	-4232.52945653	Eh
Kinetic Energy	2113.27466126	Eh
Virial Ratio	2.00282979
Dispersion correction	-0.018410595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.89693	38.87067	-3.02626
y	6.63242	-4.40838	2.22404
z	0.95358	-1.09741	-0.14383
μ [Debye]			9.55300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25479527	Eh
Final Single Point Energy	-2119.27320586
CPCM Dielectric	-0.02994406	Eh
Nuclear Repulsion	2280.52198708	Eh
Dispersion correction	-0.018410595	Eh

Report data

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