Temephos_CONF888_octanol

Title:	Temephos_CONF888_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392259
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_CONF888_octanol
S	0.013687	-2.698986	0.741664
S	-5.561758	1.926447	2.344783
S	6.953024	-0.821540	0.085295
P	-5.884614	0.999036	0.703229
P	5.962130	0.548370	-0.808858
O	-4.641195	0.793629	-0.309072
O	4.542103	0.990341	-0.173222
O	-6.899161	1.771936	-0.242544
O	-6.387776	-0.512107	0.829017
O	6.719126	1.943470	-0.823569
O	5.504315	0.231571	-2.306900
C	-1.367227	-1.627636	0.445565
C	1.371841	-1.599310	0.445056
C	-3.571595	-0.024319	-0.016743
C	3.514633	0.091659	0.015349
C	-2.445356	-2.116563	-0.283408
C	2.367299	-1.478377	1.406478
C	-1.407145	-0.331445	0.952514
C	1.464911	-0.878698	-0.743200
C	-3.558446	-1.319379	-0.504848
C	3.451588	-0.639869	1.188445
C	-2.504213	0.477587	0.711829
C	2.531985	-0.024833	-0.957270
C	-7.277361	1.283435	-1.538009
C	-7.294717	-0.913510	1.860342
C	6.155674	3.131553	-1.397149
C	6.314760	-0.561344	-3.180775
H	-2.419507	-3.117624	-0.694429
H	2.297007	-2.026616	2.337026
H	-0.578884	0.058524	1.529897
H	0.699249	-0.973416	-1.502452
H	-4.392986	-1.695823	-1.082180
H	4.220772	-0.534734	1.942001
H	-2.526288	1.493124	1.084847
H	2.594959	0.552608	-1.870403
H	-8.144831	1.862569	-1.845015
H	-7.550201	0.228430	-1.511338
H	-6.475245	1.435132	-2.259650
H	-7.453221	-1.981796	1.734560
H	-6.872636	-0.725427	2.847429
H	-8.251246	-0.397392	1.770582
H	6.982805	3.817314	-1.563056
H	5.666314	2.934166	-2.350978
H	5.444935	3.588725	-0.709581
H	7.293745	-0.107979	-3.339908
H	6.442729	-1.569356	-2.786564
H	5.787252	-0.611492	-4.130519

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	1.772525
S1	C12	1.772678
S2	P4	1.912858
S3	P5	1.912599
P4	O8	1.587818
P4	O6	1.616489
P4	O9	1.597669
P5	O10	1.587313
P5	O7	1.617358
P5	O11	1.598151
O6	C14	1.377875
O7	C15	1.378000
O8	C24	1.435234
O9	C25	1.430838
O10	C26	1.434578
O11	C27	1.431500
C12	C16	1.390257
C12	C18	1.392373
C13	C17	1.389206
C13	C19	1.392801
C14	C22	1.386373
C14	C20	1.384052
C15	C23	1.387500
C15	C21	1.383930
C16	H28	1.082465
C16	C20	1.386906
C17	C21	1.387918
C17	H29	1.082325
C18	C22	1.384204
C18	H30	1.082342
C19	H31	1.082439
C19	C23	1.383314
C20	H32	1.082349
C21	H33	1.081917
C22	H34	1.082102
C23	H35	1.082227
C24	H38	1.089572
C24	H36	1.087269
C24	H37	1.090041
C25	H40	1.089894
C25	H41	1.090588
C25	H39	1.087281
C26	H43	1.090057
C26	H42	1.087170
C26	H44	1.089452
C27	H45	1.090539
C27	H47	1.087563
C27	H46	1.089893

Solvation input


CPCM Dielectric	-0.03381049Eh
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	-2950.73497106	Eh
Nuclear Repulsion	3254.52862743	Eh
Electronic Energy	-6205.26359849	Eh
One Electron Energy	-10540.31029915	Eh
Two Electron Energy	4335.04670065	Eh
Potential Energy	-5893.29502511	Eh
Kinetic Energy	2942.56005404	Eh
Virial Ratio	2.00277816
Dispersion correction	-0.023727960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.71436	5.14383	-1.57053
y	0.68184	-0.71134	-0.02950
z	-12.34253	9.35311	-2.98942
μ [Debye]			8.58362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73497106	Eh
Final Single Point Energy	-2950.75869903
CPCM Dielectric	-0.03381049	Eh
Nuclear Repulsion	3254.52862743	Eh
Dispersion correction	-0.023727960	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License