Coumaphos_CONF91_octanol

Title:	Coumaphos_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385529
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_CONF91_octanol
Cl	6.003377	-0.556887	0.324344
S	-3.059251	1.085653	1.969768
P	-2.951984	0.377662	0.195052
O	-1.788714	0.978310	-0.770191
O	2.399951	-1.127798	-1.089220
O	-2.633298	-1.179461	0.065591
O	-4.236381	0.692620	-0.675440
O	4.285682	-2.206513	-1.356049
C	2.230045	0.832167	0.267421
C	1.659496	-0.122227	-0.572096
C	3.638440	0.728283	0.591043
C	-0.465813	0.919078	-0.412900
C	0.316960	-0.101042	-0.914905
C	1.400859	1.850413	0.750847
C	0.064870	1.901025	0.418606
C	4.326810	-0.297044	0.042223
C	4.241874	1.739255	1.502162
C	3.717563	-1.281701	-0.841467
C	-3.090122	-2.146554	1.033286
C	-4.409601	0.253627	-2.044894
C	-4.579811	-2.376965	0.968629
C	-5.876661	0.007976	-2.280376
H	-0.095238	-0.858490	-1.569265
H	1.805540	2.615829	1.398082
H	-0.562949	2.698516	0.790604
H	4.129997	2.741938	1.086545
H	5.298369	1.565993	1.680818
H	3.731226	1.730766	2.466530
H	-2.784544	-1.825080	2.030711
H	-2.544611	-3.057179	0.791828
H	-3.833569	-0.653512	-2.235818
H	-4.031575	1.038928	-2.700672
H	-4.842168	-3.171347	1.668033
H	-5.148005	-1.491494	1.255631
H	-4.896624	-2.692624	-0.025523
H	-6.468747	0.905931	-2.102116
H	-6.256486	-0.792887	-1.645374
H	-6.025663	-0.288769	-3.319071

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	1.719880
S2	P3	1.913733
P3	O4	1.626551
P3	O7	1.583234
P3	O6	1.594664
O4	C12	1.371580
O5	C18	1.349507
O5	C10	1.351615
O6	C19	1.442356
O7	C20	1.448490
O8	C18	1.201179
C9	C14	1.399312
C9	C11	1.448827
C9	C10	1.393263
C10	C13	1.385774
C11	C16	1.351426
C11	C17	1.488736
C12	C15	1.391850
C12	C13	1.380358
C13	H23	1.082507
C14	H24	1.080991
C14	C15	1.377611
C15	H25	1.080986
C16	C18	1.456585
C17	H27	1.085412
C17	H28	1.091256
C17	H26	1.091159
C19	C21	1.508789
C19	H29	1.091595
C19	H30	1.088633
C20	H31	1.091406
C20	C22	1.506008
C20	H32	1.090709
C21	H34	1.090538
C21	H33	1.090431
C21	H35	1.090114
C22	H36	1.090259
C22	H38	1.090480
C22	H37	1.090356

Solvation input


CPCM Dielectric	-0.03090168Eh
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	-2119.25554196	Eh
Nuclear Repulsion	2300.98082992	Eh
Electronic Energy	-4420.23637188	Eh
One Electron Energy	-7489.20697323	Eh
Two Electron Energy	3068.97060135	Eh
Potential Energy	-4232.52500026	Eh
Kinetic Energy	2113.26945830	Eh
Virial Ratio	2.00283262
Dispersion correction	-0.018759696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.77290	34.02818	-1.74472
y	-1.19502	2.05331	0.85829
z	-1.16575	1.19225	0.02649
μ [Debye]			4.94275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25554196	Eh
Final Single Point Energy	-2119.27430165
CPCM Dielectric	-0.03090168	Eh
Nuclear Repulsion	2300.98082992	Eh
Dispersion correction	-0.018759696	Eh

Report data

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