Coumaphos_CONF151_octanol

Title:	Coumaphos_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385573
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_CONF151_octanol
Cl	5.867603	-0.529556	-0.280677
S	-2.736198	-1.419967	1.717545
P	-3.035637	-0.038538	0.425796
O	-1.939774	1.168082	0.387845
O	2.379229	-0.337810	1.477265
O	-3.097206	-0.469968	-1.105551
O	-4.347712	0.799067	0.706824
O	4.319773	-1.113945	2.121105
C	2.025009	0.585574	-0.697690
C	1.556350	0.218499	0.561451
C	3.423784	0.374192	-1.011706
C	-0.636221	0.949084	0.030274
C	0.237775	0.397597	0.945612
C	1.106443	1.146815	-1.592874
C	-0.215235	1.321357	-1.243331
C	4.193829	-0.199916	-0.060395
C	3.930630	0.796644	-2.346261
C	3.682726	-0.593999	1.245485
C	-2.920641	-1.820000	-1.585221
C	-4.805591	1.899312	-0.115199
C	-1.476184	-2.106848	-1.903389
C	-6.252561	2.151047	0.215825
H	-0.087187	0.117717	1.938740
H	1.428183	1.444435	-2.581046
H	-0.916899	1.753729	-1.943971
H	3.390494	0.279848	-3.141258
H	4.989358	0.596679	-2.476005
H	3.769523	1.866327	-2.489700
H	-3.541411	-1.888650	-2.477609
H	-3.309633	-2.526131	-0.850418
H	-4.690059	1.652277	-1.172123
H	-4.195371	2.777243	0.101545
H	-1.397074	-3.117303	-2.307768
H	-1.082187	-1.417848	-2.650881
H	-0.847481	-2.055614	-1.013473
H	-6.871830	1.282125	-0.007322
H	-6.615629	2.983966	-0.387096
H	-6.385354	2.416222	1.264841

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	1.720089
S2	P3	1.914843
P3	O7	1.581803
P3	O6	1.592151
P3	O4	1.630426
O4	C12	1.369331
O5	C10	1.351046
O5	C18	1.348503
O6	C19	1.443553
O7	C20	1.447727
O8	C18	1.201201
C9	C14	1.400039
C9	C10	1.392775
C9	C11	1.449089
C10	C13	1.385026
C11	C16	1.351873
C11	C17	1.488756
C12	C13	1.380525
C12	C15	1.392080
C13	H23	1.081775
C14	C15	1.378215
C14	H24	1.081008
C15	H25	1.081746
C16	C18	1.456657
C17	H27	1.085230
C17	H28	1.091216
C17	H26	1.091259
C19	H30	1.090812
C19	H29	1.089231
C19	C21	1.506642
C20	H31	1.091541
C20	H32	1.090921
C20	C22	1.505546
C21	H35	1.090799
C21	H33	1.091238
C21	H34	1.090275
C22	H36	1.090098
C22	H38	1.090131
C22	H37	1.090452

Solvation input


CPCM Dielectric	-0.03251460Eh
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	-2119.25434586	Eh
Nuclear Repulsion	2324.98447092	Eh
Electronic Energy	-4444.23881678	Eh
One Electron Energy	-7537.09308338	Eh
Two Electron Energy	3092.85426660	Eh
Potential Energy	-4232.52425385	Eh
Kinetic Energy	2113.26990799	Eh
Virial Ratio	2.00283184
Dispersion correction	-0.019526915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.96169	28.06299	-1.89870
y	6.46705	-4.48791	1.97914
z	-19.10704	14.69778	-4.40926
μ [Debye]			13.19867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25434586	Eh
Final Single Point Energy	-2119.27387278
CPCM Dielectric	-0.0325146	Eh
Nuclear Repulsion	2324.98447092	Eh
Dispersion correction	-0.019526915	Eh

Report data

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