Cadusafos_CONF635_octanol

Title:	Cadusafos_CONF635_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386997
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_CONF635_octanol
S	1.406348	0.701621	1.368475
S	-0.584217	-0.842116	-0.910274
P	-0.466149	0.687815	0.495396
O	-0.429176	1.973404	-0.454238
O	-1.511386	0.633386	1.549300
C	2.566410	0.803007	-0.071858
C	-1.132131	-2.241866	0.174758
C	3.711211	-0.178170	0.152730
C	-2.650802	-2.372077	0.145610
C	3.050574	2.230662	-0.240930
C	-0.397514	-3.495271	-0.267882
C	3.301362	-1.640203	0.132051
C	-3.231843	-2.793308	-1.194352
C	-1.633892	2.463416	-1.085064
C	-2.282870	3.534380	-0.244710
H	2.008031	0.492295	-0.958105
H	-0.817444	-1.996683	1.190399
H	4.223416	0.061366	1.089580
H	4.441141	0.003433	-0.641985
H	-2.925048	-3.108794	0.907523
H	-3.093157	-1.426777	0.464230
H	2.226479	2.924784	-0.396949
H	3.708715	2.293264	-1.110215
H	3.616711	2.565575	0.629429
H	-0.749340	-4.346728	0.318490
H	0.675884	-3.400884	-0.107040
H	-0.560250	-3.729822	-1.320210
H	2.605729	-1.878851	0.937217
H	4.173508	-2.284549	0.249070
H	2.822486	-1.902830	-0.812636
H	-2.930112	-2.120143	-1.999474
H	-4.321677	-2.782777	-1.156991
H	-2.929250	-3.803264	-1.473775
H	-2.327073	1.640853	-1.279260
H	-1.317444	2.857558	-2.049847
H	-3.138065	3.944303	-0.783232
H	-2.643421	3.138471	0.704451
H	-1.592729	4.353579	-0.041182

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	1.852183
S1	P3	2.066084
S2	C7	1.853862
S2	P3	2.080994
P3	O4	1.598722
P3	O5	1.485327
O4	C14	1.445474
C6	H16	1.092595
C6	C10	1.516970
C6	C8	1.524374
C7	C9	1.524522
C7	H17	1.091178
C7	C11	1.518755
C8	C12	1.518534
C8	H18	1.094267
C8	H19	1.094235
C9	H21	1.091233
C9	H20	1.094748
C9	C13	1.520047
C10	H23	1.092119
C10	H22	1.088706
C10	H24	1.090964
C11	H27	1.090363
C11	H26	1.089478
C11	H25	1.092059
C12	H29	1.090648
C12	H28	1.090482
C12	H30	1.091205
C13	H31	1.091977
C13	H32	1.090525
C13	H33	1.090711
C14	H35	1.089171
C14	H34	1.093079
C14	C15	1.508089
C15	H36	1.090597
C15	H38	1.090323
C15	H37	1.089792

Solvation input


CPCM Dielectric	-0.02037398Eh
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	-1683.32702613	Eh
Nuclear Repulsion	1580.84168424	Eh
Electronic Energy	-3264.16871037	Eh
One Electron Energy	-5459.51198312	Eh
Two Electron Energy	2195.34327275	Eh
Potential Energy	-3361.86163158	Eh
Kinetic Energy	1678.53460544	Eh
Virial Ratio	2.00285512
Dispersion correction	-0.018414318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.62842	-0.84557	0.78286
y	-8.98182	8.53842	-0.44340
z	-8.35876	6.65919	-1.69957
μ [Debye]			4.88794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32702613	Eh
Final Single Point Energy	-1683.34544045
CPCM Dielectric	-0.02037398	Eh
Nuclear Repulsion	1580.84168424	Eh
Dispersion correction	-0.018414318	Eh

Report data

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