Cadusafos_CONF889_octanol

Title:	Cadusafos_CONF889_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386976
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_CONF889_octanol
S	1.470240	0.940528	-0.789347
S	-0.654821	-1.604572	-0.651430
P	-0.296395	0.297641	0.097729
O	-1.397726	1.168058	-0.672265
O	-0.306222	0.359700	1.584235
C	2.720858	0.442978	0.482040
C	-1.799777	-2.296738	0.627818
C	3.933214	1.343090	0.252567
C	-3.153124	-1.597114	0.665785
C	3.028579	-1.037525	0.385445
C	-1.893583	-3.786042	0.335141
C	5.046627	1.088729	1.259125
C	-3.942862	-1.615597	-0.631081
C	-1.418990	2.610847	-0.709616
C	-1.455738	3.268130	0.648407
H	2.285208	0.677153	1.454406
H	-1.301049	-2.159476	1.587677
H	3.617123	2.386263	0.323802
H	4.317398	1.199062	-0.761519
H	-3.732015	-2.089186	1.453552
H	-3.021093	-0.566749	1.002428
H	3.730481	-1.330332	1.167646
H	3.471519	-1.289048	-0.579416
H	2.133433	-1.645038	0.514939
H	-0.922121	-4.272225	0.423607
H	-2.286395	-3.995841	-0.659958
H	-2.563364	-4.251197	1.060593
H	4.678536	1.142181	2.285510
H	5.829463	1.840327	1.152760
H	5.513837	0.113630	1.121643
H	-3.420425	-1.089448	-1.429996
H	-4.905764	-1.123043	-0.491348
H	-4.146235	-2.629861	-0.975969
H	-2.319237	2.851703	-1.273033
H	-0.564542	2.965821	-1.289663
H	-2.278419	2.893130	1.257206
H	-0.524887	3.143552	1.200410
H	-1.608373	4.338720	0.505573

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	1.851493
S1	P3	2.078751
S2	P3	2.075602
S2	C7	1.851079
P3	O5	1.487833
P3	O4	1.601077
O4	C14	1.443429
C6	C10	1.515227
C6	H16	1.090928
C6	C8	1.527307
C7	C9	1.523963
C7	H17	1.090367
C7	C11	1.520686
C8	H19	1.093943
C8	H18	1.092336
C8	C12	1.522349
C9	H21	1.091977
C9	H20	1.094453
C9	C13	1.518515
C10	H24	1.089554
C10	H23	1.091062
C10	H22	1.090982
C11	H25	1.089926
C11	H26	1.090201
C11	H27	1.091447
C12	H29	1.090434
C12	H28	1.091702
C12	H30	1.089956
C13	H33	1.090431
C13	H32	1.090557
C13	H31	1.089972
C14	H34	1.088988
C14	C15	1.509171
C14	H35	1.092036
C15	H38	1.090808
C15	H36	1.089984
C15	H37	1.089362

Solvation input


CPCM Dielectric	-0.01933776Eh
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	-1683.32508235	Eh
Nuclear Repulsion	1564.99621504	Eh
Electronic Energy	-3248.32129739	Eh
One Electron Energy	-5428.25543043	Eh
Two Electron Energy	2179.93413304	Eh
Potential Energy	-3361.85598043	Eh
Kinetic Energy	1678.53089808	Eh
Virial Ratio	2.00285618
Dispersion correction	-0.017444472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.73322	-1.55604	0.17718
y	-2.20893	2.41568	0.20675
z	6.90271	-7.07266	-0.16994
μ [Debye]			0.81584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32508235	Eh
Final Single Point Energy	-1683.34252682
CPCM Dielectric	-0.01933776	Eh
Nuclear Repulsion	1564.99621504	Eh
Dispersion correction	-0.017444472	Eh

Report data

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