Cadusafos_CONF621_octanol

Title:	Cadusafos_CONF621_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386999
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_CONF621_octanol
S	1.207270	0.445486	-1.288760
S	-0.957493	-0.950864	0.952753
P	-0.072791	0.821886	0.311447
O	-1.191456	1.637509	-0.494380
O	0.510152	1.489728	1.504026
C	2.902273	0.750969	-0.603229
C	-1.762133	-1.633477	-0.569372
C	3.286915	-0.141034	0.568332
C	-1.580427	-3.148687	-0.582235
C	3.136892	2.228119	-0.347545
C	-3.230355	-1.251480	-0.607139
C	3.198471	-1.629127	0.285390
C	-0.148191	-3.627332	-0.733118
C	-2.305356	2.228103	0.213176
C	-2.001198	3.646469	0.627235
H	3.499600	0.449764	-1.469584
H	-1.242918	-1.210788	-1.433192
H	2.695119	0.114782	1.448094
H	4.321133	0.116816	0.817155
H	-2.031198	-3.580293	0.316482
H	-2.173684	-3.521415	-1.422682
H	2.544860	2.596744	0.487272
H	2.901209	2.827235	-1.226421
H	4.189991	2.389690	-0.108038
H	-3.768046	-1.657034	0.250918
H	-3.689621	-1.657527	-1.511014
H	-3.379933	-0.174116	-0.621553
H	3.576750	-2.203778	1.131653
H	3.787657	-1.906182	-0.591029
H	2.170668	-1.944668	0.108720
H	-0.116838	-4.712290	-0.840003
H	0.461080	-3.367810	0.132183
H	0.323853	-3.196980	-1.618074
H	-2.578857	1.615884	1.076920
H	-3.141073	2.199204	-0.484809
H	-2.893239	4.083825	1.077664
H	-1.199314	3.693026	1.363071
H	-1.725354	4.261730	-0.229429

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	1.853728
S1	P3	2.083482
S2	C7	1.852099
S2	P3	2.082454
P3	O5	1.485961
P3	O4	1.601877
O4	C14	1.445756
C6	C10	1.517364
C6	H16	1.094575
C6	C8	1.521898
C7	C11	1.517572
C7	C9	1.526121
C7	H17	1.092902
C8	C12	1.517333
C8	H18	1.090709
C8	H19	1.094535
C9	H20	1.094153
C9	H21	1.094181
C9	C13	1.517619
C10	H24	1.092010
C10	H23	1.089454
C10	H22	1.087799
C11	H25	1.090801
C11	H26	1.092149
C11	H27	1.087793
C12	H28	1.090633
C12	H30	1.089568
C12	H29	1.091792
C13	H31	1.090661
C13	H33	1.091410
C13	H32	1.089637
C14	C15	1.508549
C14	H34	1.093466
C14	H35	1.089239
C15	H37	1.089330
C15	H36	1.090827
C15	H38	1.090188

Solvation input


CPCM Dielectric	-0.02017891Eh
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	-1683.32354586	Eh
Nuclear Repulsion	1596.92633090	Eh
Electronic Energy	-3280.24987677	Eh
One Electron Energy	-5491.84984112	Eh
Two Electron Energy	2211.59996435	Eh
Potential Energy	-3361.85048750	Eh
Kinetic Energy	1678.52694163	Eh
Virial Ratio	2.00285763
Dispersion correction	-0.019379071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.24776	-1.96269	-0.71493
y	-6.95769	6.29771	-0.65997
z	-2.67847	1.43060	-1.24787
μ [Debye]			4.02204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32354586	Eh
Final Single Point Energy	-1683.34292493
CPCM Dielectric	-0.02017891	Eh
Nuclear Repulsion	1596.9263309	Eh
Dispersion correction	-0.019379071	Eh

Report data

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