Temephos_CONF553_octanol

Title:	Temephos_CONF553_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392392
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_CONF553_octanol
S	-0.019007	-3.720372	0.169839
S	-3.446087	2.237518	-0.545029
S	5.056435	0.695112	1.925709
P	-4.874755	1.182994	0.174345
P	4.977954	1.202249	0.084936
O	-4.885538	-0.390030	-0.206720
O	4.381378	0.080011	-0.928775
O	-6.354229	1.579778	-0.251939
O	-4.995477	1.098498	1.758138
O	4.120193	2.514416	-0.170071
O	6.338734	1.536541	-0.669299
C	-1.475971	-2.723101	0.043879
C	1.256275	-2.530932	-0.144286
C	-3.747083	-1.160664	-0.117288
C	3.341163	-0.762798	-0.622387
C	-1.801736	-2.087801	-1.152060
C	1.120884	-1.183217	0.173122
C	-2.311379	-2.594486	1.145699
C	2.450516	-2.985411	-0.695580
C	-2.929924	-1.291096	-1.230892
C	2.153305	-0.295632	-0.079879
C	-3.457732	-1.816121	1.066584
C	3.498749	-2.106643	-0.918701
C	-6.662824	1.951950	-1.599148
C	-4.751720	2.242954	2.584004
C	3.889063	3.049783	-1.482032
C	7.484754	0.689392	-0.530790
H	-1.165465	-2.198798	-2.020621
H	0.206638	-0.805217	0.610920
H	-2.065501	-3.087563	2.077090
H	2.573020	-4.028897	-0.957992
H	-3.181239	-0.786678	-2.154547
H	2.012424	0.753728	0.145373
H	-4.110424	-1.718305	1.924089
H	4.427584	-2.464919	-1.344100
H	-6.148122	2.871260	-1.877938
H	-7.736726	2.116051	-1.635943
H	-6.399946	1.161342	-2.302756
H	-4.917362	1.922512	3.609436
H	-3.724593	2.590492	2.476746
H	-5.438489	3.056363	2.348983
H	3.190177	3.873444	-1.358890
H	4.812443	3.429745	-1.919057
H	3.446471	2.308006	-2.146970
H	7.271418	-0.328868	-0.858025
H	8.260617	1.110289	-1.165133
H	7.833162	0.673330	0.501904

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	1.771944
S1	C12	1.770073
S2	P4	1.915884
S3	P5	1.910966
P4	O9	1.590633
P4	O8	1.589968
P4	O6	1.618558
P5	O11	1.591334
P5	O10	1.588258
P5	O7	1.625709
O6	C14	1.377663
O7	C15	1.373407
O8	C24	1.431333
O9	C25	1.432219
O10	C26	1.435716
O11	C27	1.431855
C12	C18	1.388688
C12	C16	1.392838
C13	C19	1.391649
C13	C17	1.391192
C14	C22	1.383799
C14	C20	1.387399
C15	C21	1.386927
C15	C23	1.385119
C16	C20	1.383388
C16	H28	1.082386
C17	H29	1.081849
C17	C21	1.384814
C18	H30	1.082160
C18	C22	1.387889
C19	C23	1.385932
C19	H31	1.082927
C20	H32	1.082005
C21	H33	1.082470
C22	H34	1.082077
C23	H35	1.082617
C24	H38	1.090518
C24	H37	1.086991
C24	H36	1.089850
C25	H40	1.089622
C25	H41	1.090193
C25	H39	1.087029
C26	H43	1.089951
C26	H42	1.087209
C26	H44	1.090075
C27	H47	1.090001
C27	H46	1.086972
C27	H45	1.090618

Solvation input


CPCM Dielectric	-0.03238038Eh
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	-2950.73631904	Eh
Nuclear Repulsion	3336.89046428	Eh
Electronic Energy	-6287.62678332	Eh
One Electron Energy	-10705.38592731	Eh
Two Electron Energy	4417.75914398	Eh
Potential Energy	-5893.30188207	Eh
Kinetic Energy	2942.56556303	Eh
Virial Ratio	2.00277675
Dispersion correction	-0.023902843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23998	0.48733	-0.75264
y	7.84395	-7.10094	0.74301
z	-6.00765	4.30577	-1.70188
μ [Debye]			5.09306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73631904	Eh
Final Single Point Energy	-2950.76022189
CPCM Dielectric	-0.03238038	Eh
Nuclear Repulsion	3336.89046428	Eh
Dispersion correction	-0.023902843	Eh

Report data

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