Cadusafos_CONF710_octanol

Title:	Cadusafos_CONF710_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386993
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_CONF710_octanol
S	1.295168	-0.032857	-1.127595
S	-1.926983	-0.267150	-0.771349
P	-0.247059	0.542938	0.140155
O	-0.454031	2.105370	-0.144865
O	-0.023790	0.182340	1.565489
C	2.749297	-0.013714	0.013361
C	-1.647791	-2.069193	-0.449396
C	3.151462	1.410693	0.374053
C	-2.240496	-2.464913	0.897671
C	3.844686	-0.788671	-0.700753
C	-2.239263	-2.824678	-1.627400
C	4.275711	1.463874	1.399888
C	-1.893823	-3.893476	1.293345
C	-0.960554	2.995004	0.874323
C	-2.444074	2.839963	1.100427
H	2.448157	-0.557078	0.910486
H	-0.565256	-2.222908	-0.437800
H	2.289701	1.943944	0.779781
H	3.444354	1.943316	-0.534723
H	-1.867457	-1.786222	1.665473
H	-3.325806	-2.336212	0.866629
H	3.519684	-1.795913	-0.961822
H	4.713318	-0.888373	-0.049766
H	4.167519	-0.284633	-1.613329
H	-3.316517	-2.667915	-1.708336
H	-2.068306	-3.895390	-1.510521
H	-1.777497	-2.521864	-2.566842
H	4.008625	0.921043	2.308760
H	4.480719	2.496336	1.684493
H	5.206957	1.042091	1.021160
H	-0.812934	-4.046400	1.316603
H	-2.320416	-4.630599	0.612711
H	-2.276036	-4.114793	2.290615
H	-0.728302	3.993167	0.506653
H	-0.406415	2.847682	1.802799
H	-3.007895	2.971699	0.176796
H	-2.696685	1.870249	1.529796
H	-2.774867	3.605430	1.803874

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	2.077786
S1	C6	1.848415
S2	C7	1.851745
S2	P3	2.075868
P3	O5	1.487097
P3	O4	1.601645
O4	C14	1.444562
C6	H16	1.091221
C6	C10	1.519998
C6	C8	1.523408
C7	H17	1.093455
C7	C11	1.519306
C7	C9	1.523970
C8	H19	1.093319
C8	H18	1.091606
C8	C12	1.522860
C9	H21	1.093355
C9	C13	1.522344
C9	H20	1.090550
C10	H23	1.090067
C10	H24	1.091362
C10	H22	1.090101
C11	H26	1.090555
C11	H25	1.091605
C11	H27	1.089713
C12	H28	1.091810
C12	H30	1.090209
C12	H29	1.090416
C13	H32	1.090227
C13	H31	1.091901
C13	H33	1.090695
C14	C15	1.508639
C14	H34	1.088784
C14	H35	1.091257
C15	H38	1.090964
C15	H37	1.090190
C15	H36	1.090111

Solvation input


CPCM Dielectric	-0.01918268Eh
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	-1683.32738347	Eh
Nuclear Repulsion	1561.11937632	Eh
Electronic Energy	-3244.44675979	Eh
One Electron Energy	-5420.34821090	Eh
Two Electron Energy	2175.90145111	Eh
Potential Energy	-3361.85532647	Eh
Kinetic Energy	1678.52794300	Eh
Virial Ratio	2.00285932
Dispersion correction	-0.017180735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.02199	-5.68843	0.33355
y	-7.70624	7.59912	-0.10712
z	8.13988	-8.21880	-0.07892
μ [Debye]			0.91278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32738347	Eh
Final Single Point Energy	-1683.34456421
CPCM Dielectric	-0.01918268	Eh
Nuclear Repulsion	1561.11937632	Eh
Dispersion correction	-0.017180735	Eh

Report data

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