Cadusafos_CONF914_octanol

Title:	Cadusafos_CONF914_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386973
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF914_octanol
S	1.788563	0.854861	-0.662338
S	-0.560507	-1.467038	-0.744960
P	-0.104831	0.389427	0.042190
O	-1.040589	1.355297	-0.831077
O	-0.258905	0.502815	1.517730
C	2.858132	0.254920	0.725658
C	-2.159563	-1.786449	0.148137
C	4.172766	1.025694	0.668362
C	-3.111191	-2.448441	-0.843652
C	3.061687	-1.244185	0.635913
C	-1.889743	-2.607062	1.394370
C	4.048982	2.515943	0.937794
C	-4.505819	-2.645423	-0.266140
C	-1.243341	2.725341	-0.416369
C	-2.488023	2.858669	0.423913
H	2.337758	0.509672	1.650049
H	-2.573058	-0.813836	0.425919
H	4.668744	0.849098	-0.290670
H	4.820563	0.577345	1.427449
H	-3.180995	-1.824903	-1.737271
H	-2.701709	-3.411397	-1.162920
H	3.689420	-1.578732	1.464622
H	3.553583	-1.525835	-0.295955
H	2.119047	-1.787567	0.698883
H	-2.809452	-2.753685	1.963538
H	-1.178158	-2.109018	2.050923
H	-1.489807	-3.590630	1.142978
H	3.542514	2.704563	1.886360
H	3.491985	3.034252	0.156888
H	5.035560	2.977231	0.995317
H	-4.513864	-3.336907	0.576811
H	-5.176798	-3.051356	-1.023892
H	-4.930009	-1.698495	0.073926
H	-1.332102	3.295709	-1.340224
H	-0.365644	3.102265	0.115337
H	-2.666361	3.913646	0.636865
H	-3.363854	2.472635	-0.098675
H	-2.392630	2.338085	1.376481

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.073145
S1	C6	1.852145
S2	P3	2.067295
S2	C7	1.859200
P3	O4	1.603478
P3	O5	1.487889
O4	C14	1.445722
C6	H16	1.090957
C6	C10	1.515521
C6	C8	1.525004
C7	H17	1.092757
C7	C9	1.525606
C7	C11	1.516346
C8	H19	1.094016
C8	C12	1.519460
C8	H18	1.094040
C9	H20	1.091892
C9	H21	1.094026
C9	C13	1.522271
C10	H24	1.089862
C10	H23	1.090718
C10	H22	1.092121
C11	H27	1.091125
C11	H25	1.091474
C11	H26	1.088790
C12	H30	1.090611
C12	H28	1.091726
C12	H29	1.090277
C13	H31	1.090312
C13	H32	1.090496
C13	H33	1.091904
C14	H34	1.089360
C14	C15	1.507675
C14	H35	1.093222
C15	H38	1.089722
C15	H36	1.090931
C15	H37	1.090505

Solvation input


CPCM Dielectric	-0.01915239Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1683.32795306	Eh
Nuclear Repulsion	1552.47399643	Eh
Electronic Energy	-3235.80194949	Eh
One Electron Energy	-5403.06166889	Eh
Two Electron Energy	2167.25971940	Eh
Potential Energy	-3361.85754987	Eh
Kinetic Energy	1678.52959681	Eh
Virial Ratio	2.00285867
Dispersion correction	-0.016958748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.64341	4.48216	-0.16125
y	-2.22706	2.36868	0.14162
z	8.60206	-8.67851	-0.07645
μ [Debye]			0.57908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32795306	Eh
Final Single Point Energy	-1683.34491181
CPCM Dielectric	-0.01915239	Eh
Nuclear Repulsion	1552.47399643	Eh
Dispersion correction	-0.016958748	Eh

Report data

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