Cadusafos_CONF769_octanol

Title:	Cadusafos_CONF769_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386992
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_CONF769_octanol
S	1.722494	0.648537	-0.655477
S	-0.657505	-1.592640	-0.373486
P	-0.170696	0.348438	0.140095
O	-1.096125	1.199465	-0.853213
O	-0.304978	0.675175	1.585131
C	2.807072	0.263243	0.794543
C	-2.256883	-1.779740	0.549567
C	4.145983	0.956777	0.563727
C	-3.258306	-2.492681	-0.350529
C	2.958670	-1.234050	0.975127
C	-2.000282	-2.514350	1.850830
C	4.081860	2.474674	0.541221
C	-3.661910	-1.706883	-1.586529
C	-1.216432	2.629918	-0.697688
C	-2.459047	2.982320	0.079104
H	2.324099	0.701867	1.668902
H	-2.632235	-0.775917	0.761704
H	4.607474	0.579000	-0.353552
H	4.799488	0.637680	1.381176
H	-2.868609	-3.475345	-0.633014
H	-4.144926	-2.685600	0.261074
H	2.001888	-1.723114	1.155852
H	3.597811	-1.434858	1.837576
H	3.417450	-1.697479	0.101072
H	-2.931954	-2.609541	2.412586
H	-1.286647	-1.979575	2.476320
H	-1.612054	-3.518349	1.673555
H	3.600225	2.862289	1.440632
H	3.529415	2.853000	-0.319100
H	5.085334	2.898955	0.495358
H	-4.050817	-0.721865	-1.321084
H	-4.443810	-2.231575	-2.136439
H	-2.824383	-1.559418	-2.268549
H	-1.261414	3.029951	-1.710139
H	-0.323718	3.045778	-0.223321
H	-2.570692	4.066917	0.106546
H	-3.351387	2.567536	-0.390337
H	-2.406417	2.624950	1.107203

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	C6	1.851302
S1	P3	2.075370
S2	P3	2.066043
S2	C7	1.856083
P3	O4	1.602288
P3	O5	1.487588
O4	C14	1.443904
C6	C10	1.515744
C6	C8	1.525434
C6	H16	1.090943
C7	C11	1.516173
C7	C9	1.523583
C7	H17	1.092498
C8	C12	1.519418
C8	H18	1.094116
C8	H19	1.094127
C9	C13	1.519234
C9	H20	1.094208
C9	H21	1.094244
C10	H23	1.092082
C10	H22	1.089622
C10	H24	1.090513
C11	H27	1.090945
C11	H25	1.092082
C11	H26	1.089264
C12	H30	1.090448
C12	H29	1.090174
C12	H28	1.091402
C13	H31	1.091774
C13	H33	1.090114
C13	H32	1.090445
C14	H34	1.089544
C14	C15	1.507211
C14	H35	1.093116
C15	H37	1.090271
C15	H38	1.089711
C15	H36	1.090673

Solvation input


CPCM Dielectric	-0.01940213Eh
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	-1683.32879969	Eh
Nuclear Repulsion	1564.05857478	Eh
Electronic Energy	-3247.38737447	Eh
One Electron Energy	-5426.30432259	Eh
Two Electron Energy	2178.91694812	Eh
Potential Energy	-3361.86792320	Eh
Kinetic Energy	1678.53912351	Eh
Virial Ratio	2.00285348
Dispersion correction	-0.017292525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.82841	2.70926	-0.11916
y	0.57963	-0.44144	0.13818
z	5.19373	-5.34625	-0.15252
μ [Debye]			0.60447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32879969	Eh
Final Single Point Energy	-1683.34609222
CPCM Dielectric	-0.01940213	Eh
Nuclear Repulsion	1564.05857478	Eh
Dispersion correction	-0.017292525	Eh

Report data

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