Temephos_CONF136_octanol

Title:	Temephos_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392578
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_CONF136_octanol
S	-0.034424	-3.056826	0.593193
S	-4.284418	2.201441	1.050677
S	6.553518	-0.544277	0.360561
P	-5.653039	0.966496	0.530735
P	5.716682	0.771201	-0.751475
O	-5.174042	-0.285531	-0.375739
O	4.127312	0.981212	-0.550597
O	-6.853681	1.525791	-0.351870
O	-6.436125	0.208579	1.691474
O	6.217463	2.274967	-0.603694
O	5.777992	0.564553	-2.328711
C	-1.541792	-2.176086	0.292897
C	1.198134	-1.836462	0.238520
C	-3.968839	-0.914814	-0.140003
C	3.201608	0.002378	-0.294758
C	-1.673365	-1.246461	-0.735062
C	1.234938	-0.624538	0.924257
C	-2.642259	-2.480451	1.087936
C	2.176550	-2.119622	-0.705514
C	-2.881744	-0.602211	-0.940400
C	2.229851	0.296729	0.653414
C	-3.861387	-1.857531	0.867922
C	3.187111	-1.206263	-0.972446
C	-6.601520	2.376252	-1.475820
C	-6.849099	0.903977	2.873241
C	6.512938	2.829716	0.682687
C	7.009866	0.234565	-2.980157
H	-0.833384	-1.008561	-1.374640
H	0.485771	-0.393640	1.670638
H	-2.554934	-3.197397	1.894582
H	2.152137	-3.053754	-1.251357
H	-2.980897	0.130659	-1.730939
H	2.257913	1.242108	1.180182
H	-4.714231	-2.104053	1.487006
H	3.925106	-1.439318	-1.728610
H	-6.096541	3.292650	-1.169226
H	-7.570590	2.626110	-1.900545
H	-6.002296	1.867245	-2.231710
H	-7.345453	0.172232	3.505548
H	-5.991830	1.316077	3.405400
H	-7.550170	1.705185	2.637199
H	5.642732	2.801098	1.339340
H	7.341640	2.302065	1.154752
H	6.796364	3.865814	0.514897
H	7.746140	1.029878	-2.860682
H	7.419129	-0.700610	-2.597017
H	6.780445	0.118524	-4.036393

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	1.770390
S1	C12	1.771451
S2	P4	1.915347
S3	P5	1.915046
P4	O9	1.592161
P4	O8	1.591648
P4	O6	1.618241
P5	O11	1.591897
P5	O7	1.615721
P5	O10	1.591833
O6	C14	1.379885
O7	C15	1.371312
O8	C24	1.431828
O9	C25	1.432026
O10	C26	1.431722
O11	C27	1.432057
C12	C18	1.391313
C12	C16	1.392197
C13	C19	1.388768
C13	C17	1.392964
C14	C22	1.384259
C14	C20	1.385688
C15	C23	1.385743
C15	C21	1.389239
C16	C20	1.384703
C16	H28	1.082231
C17	H29	1.082428
C17	C21	1.382729
C18	H30	1.082735
C18	C22	1.386618
C19	C23	1.388060
C19	H31	1.082194
C20	H32	1.082535
C21	H33	1.082596
C22	H34	1.082304
C23	H35	1.082005
C24	H36	1.090316
C24	H38	1.090654
C24	H37	1.087160
C25	H39	1.087028
C25	H41	1.090482
C25	H40	1.089922
C26	H44	1.087190
C26	H42	1.090537
C26	H43	1.089958
C27	H45	1.090365
C27	H47	1.087076
C27	H46	1.090342

Solvation input


CPCM Dielectric	-0.03105071Eh
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	-2950.73685880	Eh
Nuclear Repulsion	3263.83827250	Eh
Electronic Energy	-6214.57513130	Eh
One Electron Energy	-10559.45104712	Eh
Two Electron Energy	4344.87591582	Eh
Potential Energy	-5893.28989960	Eh
Kinetic Energy	2942.55304080	Eh
Virial Ratio	2.00278120
Dispersion correction	-0.023144970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02848	0.61514	-0.41334
y	8.38361	-7.07798	1.30563
z	-2.13428	1.39790	-0.73638
μ [Debye]			3.95229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7368588	Eh
Final Single Point Energy	-2950.76000377
CPCM Dielectric	-0.03105071	Eh
Nuclear Repulsion	3263.8382725	Eh
Dispersion correction	-0.023144970	Eh

Report data

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