Temephos_CONF576_octanol

Title:	Temephos_CONF576_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392377
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF576_octanol
S	0.036784	-3.119378	-0.407385
S	-5.385407	-0.212746	3.191347
S	5.057679	1.108998	-2.952490
P	-5.543650	0.759173	1.554748
P	5.590319	0.989081	-1.115284
O	-4.914859	0.046181	0.237762
O	4.402698	0.852280	-0.027188
O	-4.879491	2.199042	1.616451
O	-6.999183	1.081577	1.000836
O	6.512072	-0.239835	-0.703985
O	6.386607	2.221126	-0.499838
C	-1.418086	-2.137389	-0.176768
C	1.325133	-1.908014	-0.316366
C	-3.751183	-0.673407	0.167525
C	3.398157	-0.082808	-0.161719
C	-2.544266	-2.424181	-0.940245
C	2.463889	-2.204819	0.423234
C	-1.477525	-1.121475	0.771770
C	1.239939	-0.693909	-0.994416
C	-3.715605	-1.706631	-0.755131
C	3.513328	-1.298701	0.488039
C	-2.630730	-0.372724	0.931394
C	2.268227	0.227517	-0.904809
C	-4.805484	3.071963	0.479090
C	-7.988648	0.056358	0.870808
C	7.492446	-0.772107	-1.601772
C	6.046327	3.570452	-0.829504
H	-2.516043	-3.204483	-1.690317
H	2.538039	-3.139963	0.963445
H	-0.616864	-0.890564	1.385732
H	0.365692	-0.454268	-1.585745
H	-4.591529	-1.933818	-1.349470
H	4.395440	-1.529409	1.071141
H	-2.634510	0.435273	1.650834
H	2.191690	1.180525	-1.410958
H	-4.193571	3.918186	0.780962
H	-5.794546	3.431074	0.195125
H	-4.334655	2.583586	-0.374160
H	-8.883058	0.534781	0.480212
H	-7.667286	-0.719787	0.175367
H	-8.214530	-0.393059	1.838221
H	7.034436	-1.095007	-2.536456
H	8.272924	-0.040761	-1.812612
H	7.933849	-1.631134	-1.102432
H	5.035614	3.817150	-0.502424
H	6.755037	4.205582	-0.303015
H	6.135294	3.746222	-1.901654

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	C13	1.770743
S1	C12	1.770348
S2	P4	1.910006
S3	P5	1.916615
P4	O8	1.586864
P4	O9	1.590390
P4	O6	1.624250
P5	O7	1.616512
P5	O11	1.590844
P5	O10	1.590292
O6	C14	1.369993
O7	C15	1.378982
O8	C24	1.435639
O9	C25	1.430742
O10	C26	1.431946
O11	C27	1.430088
C12	C16	1.390478
C12	C18	1.391164
C13	C17	1.389916
C13	C19	1.393220
C14	C22	1.389000
C14	C20	1.385681
C15	C23	1.387525
C15	C21	1.383418
C16	H28	1.082717
C16	C20	1.386066
C17	H29	1.082507
C17	C21	1.388010
C18	C22	1.384193
C18	H30	1.082131
C19	H31	1.082315
C19	C23	1.383630
C20	H32	1.082634
C21	H33	1.082292
C22	H34	1.081881
C23	H35	1.081790
C24	H36	1.087041
C24	H38	1.090059
C24	H37	1.089881
C25	H39	1.086933
C25	H41	1.090361
C25	H40	1.090556
C26	H42	1.089804
C26	H44	1.087246
C26	H43	1.090168
C27	H46	1.087589
C27	H45	1.090588
C27	H47	1.090099

Solvation input


CPCM Dielectric	-0.03201698Eh
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	-2950.73551274	Eh
Nuclear Repulsion	3266.70938494	Eh
Electronic Energy	-6217.44489768	Eh
One Electron Energy	-10564.69388973	Eh
Two Electron Energy	4347.24899205	Eh
Potential Energy	-5893.30118420	Eh
Kinetic Energy	2942.56567146	Eh
Virial Ratio	2.00277643
Dispersion correction	-0.023345422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.31283	-1.14625	0.16658
y	7.28334	-6.05101	1.23233
z	-5.92832	4.57744	-1.35088
μ [Debye]			4.66700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73551274	Eh
Final Single Point Energy	-2950.75885816
CPCM Dielectric	-0.03201698	Eh
Nuclear Repulsion	3266.70938494	Eh
Dispersion correction	-0.023345422	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License