Coumaphos_CONF52_octanol

Title:	Coumaphos_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385547
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_CONF52_octanol
Cl	5.989070	0.576388	0.117672
S	-2.482950	-0.624571	2.244198
P	-2.956725	-0.091151	0.471708
O	-1.917044	-0.553643	-0.700689
O	2.194246	1.330312	0.704816
O	-4.298815	-0.651219	-0.162120
O	-3.098759	1.476220	0.302837
O	4.025134	2.283127	1.433388
C	2.229941	-0.554445	-0.758643
C	1.536047	0.391308	-0.009269
C	3.676937	-0.531128	-0.752205
C	-0.558895	-0.512361	-0.667037
C	0.151341	0.434766	0.047553
C	1.473248	-1.486849	-1.479141
C	0.098840	-1.475393	-1.433237
C	4.280106	0.421901	-0.006513
C	4.413554	-1.545552	-1.555748
C	3.541149	1.411372	0.763587
C	-4.836260	-1.957316	0.128779
C	-3.504140	2.130676	-0.925336
C	-4.074072	-3.068691	-0.549140
C	-4.940875	2.580056	-0.842326
H	-0.330943	1.205639	0.634882
H	1.967828	-2.237469	-2.079875
H	-0.476624	-2.203684	-1.989332
H	4.137238	-2.553569	-1.242756
H	5.491298	-1.451160	-1.466541
H	4.153598	-1.452901	-2.611757
H	-5.863053	-1.916245	-0.230085
H	-4.864527	-2.100681	1.210785
H	-3.343568	1.480578	-1.787302
H	-2.834500	2.983078	-1.031264
H	-3.067824	-3.188399	-0.146088
H	-4.604957	-4.006689	-0.381811
H	-4.005339	-2.912487	-1.625888
H	-5.107202	3.230192	0.016958
H	-5.632016	1.739906	-0.783320
H	-5.184708	3.148444	-1.740758

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	1.720420
S2	P3	1.910686
P3	O4	1.633815
P3	O7	1.582828
P3	O6	1.586386
O4	C12	1.359193
O5	C18	1.350619
O5	C10	1.350878
O6	C19	1.441998
O7	C20	1.449502
O8	C18	1.201179
C9	C11	1.447198
C9	C14	1.400385
C9	C10	1.391941
C10	C13	1.386553
C11	C16	1.352085
C11	C17	1.489074
C12	C13	1.382796
C12	C15	1.395388
C13	H23	1.082496
C14	C15	1.375222
C14	H24	1.081167
C15	H25	1.082039
C16	C18	1.455391
C17	H28	1.091474
C17	H26	1.091060
C17	H27	1.085541
C19	H30	1.091829
C19	C21	1.508529
C19	H29	1.088473
C20	C22	1.507661
C20	H31	1.091511
C20	H32	1.089141
C21	H35	1.090188
C21	H34	1.090724
C21	H33	1.090558
C22	H36	1.090280
C22	H37	1.089500
C22	H38	1.090733

Solvation input


CPCM Dielectric	-0.03230115Eh
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	-2119.25462961	Eh
Nuclear Repulsion	2306.96983489	Eh
Electronic Energy	-4426.22446451	Eh
One Electron Energy	-7501.31675132	Eh
Two Electron Energy	3075.09228681	Eh
Potential Energy	-4232.51916397	Eh
Kinetic Energy	2113.26453435	Eh
Virial Ratio	2.00283452
Dispersion correction	-0.018794776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.23904	31.01635	-2.22269
y	-10.36922	8.06772	-2.30150
z	-15.07535	11.43986	-3.63549
μ [Debye]			12.30977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25462961	Eh
Final Single Point Energy	-2119.27342439
CPCM Dielectric	-0.03230115	Eh
Nuclear Repulsion	2306.96983489	Eh
Dispersion correction	-0.018794776	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License