Cadusafos_CONF966_octanol

Title:	Cadusafos_CONF966_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386963
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_CONF966_octanol
S	1.683678	0.991711	-0.522797
S	-0.615460	-1.345783	-0.747899
P	-0.136093	0.390096	0.272965
O	-1.166000	1.437380	-0.368205
O	-0.164339	0.290660	1.756921
C	2.882566	0.163057	0.621177
C	-2.154502	-1.856846	0.157320
C	4.199110	0.929217	0.542399
C	-3.082650	-2.488852	-0.876472
C	3.050073	-1.300494	0.262319
C	-1.795948	-2.775236	1.309674
C	4.142015	2.350109	1.076880
C	-4.411169	-2.929080	-0.277554
C	-1.289259	2.781120	0.147820
C	-2.680270	3.274046	-0.155868
H	2.471543	0.260295	1.627256
H	-2.624491	-0.946243	0.535913
H	4.574261	0.919966	-0.485331
H	4.921556	0.354585	1.129355
H	-3.268582	-1.764537	-1.672268
H	-2.588897	-3.346976	-1.342717
H	3.766498	-1.763631	0.944505
H	3.424744	-1.423341	-0.754614
H	2.114538	-1.852455	0.347208
H	-1.084501	-2.304458	1.985818
H	-1.360393	-3.709769	0.952165
H	-2.685930	-3.019336	1.892616
H	5.136787	2.796917	1.083064
H	3.765304	2.370139	2.101147
H	3.499213	2.993598	0.475278
H	-5.094198	-3.250578	-1.064718
H	-4.894267	-2.112801	0.263608
H	-4.296580	-3.765404	0.412457
H	-0.536982	3.408178	-0.334619
H	-1.101636	2.793358	1.223131
H	-3.436454	2.671182	0.348051
H	-2.782437	4.301716	0.194918
H	-2.884433	3.266260	-1.227143

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	2.075270
S1	C6	1.852748
S2	P3	2.070080
S2	C7	1.857218
P3	O5	1.487552
P3	O4	1.602689
O4	C14	1.444684
C6	H16	1.091142
C6	C10	1.516186
C6	C8	1.525285
C7	H17	1.092438
C7	C9	1.526308
C7	C11	1.516549
C8	C12	1.519166
C8	H18	1.094099
C8	H19	1.093914
C9	H21	1.094328
C9	C13	1.522323
C9	H20	1.092014
C10	H23	1.090698
C10	H24	1.089538
C10	H22	1.092309
C11	H25	1.088558
C11	H26	1.091271
C11	H27	1.091547
C12	H28	1.090526
C12	H29	1.091529
C12	H30	1.090503
C13	H32	1.092040
C13	H31	1.090650
C13	H33	1.090268
C14	H35	1.091625
C14	C15	1.506690
C14	H34	1.091728
C15	H38	1.090584
C15	H37	1.090685
C15	H36	1.090502

Solvation input


CPCM Dielectric	-0.01955616Eh
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	-1683.32839722	Eh
Nuclear Repulsion	1542.30866846	Eh
Electronic Energy	-3225.63706568	Eh
One Electron Energy	-5382.72126530	Eh
Two Electron Energy	2157.08419962	Eh
Potential Energy	-3361.84550473	Eh
Kinetic Energy	1678.51710750	Eh
Virial Ratio	2.00286639
Dispersion correction	-0.016354957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.82720	3.67347	-0.15373
y	-3.47018	3.60991	0.13973
z	5.44236	-5.66731	-0.22495
μ [Debye]			0.77831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32839722	Eh
Final Single Point Energy	-1683.34475218
CPCM Dielectric	-0.01955616	Eh
Nuclear Repulsion	1542.30866846	Eh
Dispersion correction	-0.016354957	Eh

Report data

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