Temephos_CONF528_octanol

Title:	Temephos_CONF528_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392402
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_CONF528_octanol
S	0.006036	-3.245635	-0.154625
S	-5.306079	0.524920	3.098404
S	4.713444	1.253449	-2.835817
P	-5.484140	0.790791	1.207925
P	5.484213	1.059987	-1.093311
O	-5.201303	-0.494221	0.266744
O	4.483847	0.605035	0.089773
O	-4.601924	1.966560	0.585758
O	-6.930134	1.087551	0.620314
O	6.651294	-0.007916	-0.912649
O	6.137835	2.351975	-0.432580
C	-1.491723	-2.320728	0.012312
C	1.281702	-2.021434	-0.125057
C	-3.953139	-1.075706	0.210920
C	3.438515	-0.276831	-0.035379
C	-2.397567	-2.713752	0.990511
C	2.467061	-2.329985	-0.785467
C	-1.827694	-1.295269	-0.868756
C	1.185988	-0.826998	0.582363
C	-3.637118	-2.098265	1.087659
C	3.553048	-1.470922	-0.729132
C	-3.051368	-0.657526	-0.758706
C	2.254873	0.053414	0.607381
C	-3.396831	2.456413	1.182335
C	-7.754297	2.089921	1.225992
C	7.720597	-0.080872	-1.862743
C	5.510119	3.634405	-0.543089
H	-2.141922	-3.504646	1.683549
H	2.558667	-3.251283	-1.347132
H	-1.136638	-0.989504	-1.643703
H	0.279052	-0.567769	1.113018
H	-4.348416	-2.416968	1.837819
H	4.473262	-1.751574	-1.224213
H	-3.315916	0.136066	-1.445710
H	2.174758	0.987759	1.148419
H	-2.560503	1.790751	0.970179
H	-3.503535	2.569288	2.260810
H	-3.202803	3.429770	0.738433
H	-7.257099	3.060557	1.243207
H	-8.650305	2.163138	0.615216
H	-8.032593	1.806172	2.240922
H	8.280943	0.853787	-1.901562
H	8.380298	-0.876664	-1.526478
H	7.344794	-0.321144	-2.857318
H	4.512430	3.628930	-0.102916
H	6.135789	4.333698	0.005600
H	5.445725	3.950425	-1.584090

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	1.768295
S1	C12	1.768220
S2	P4	1.917369
S3	P5	1.915160
P4	O8	1.596192
P4	O9	1.588789
P4	O6	1.617737
P5	O10	1.592210
P5	O11	1.591546
P5	O7	1.614745
O6	C14	1.378098
O7	C15	1.373343
O8	C24	1.431122
O9	C25	1.432074
O10	C26	1.432274
O11	C27	1.432085
C12	C18	1.393099
C12	C16	1.389926
C13	C17	1.391553
C13	C19	1.391503
C14	C20	1.383534
C14	C22	1.388611
C15	C21	1.385736
C15	C23	1.386799
C16	C20	1.387353
C16	H28	1.082206
C17	C21	1.385832
C17	H29	1.082889
C18	H30	1.082402
C18	C22	1.384271
C19	H31	1.082279
C19	C23	1.385015
C20	H32	1.081784
C21	H33	1.081973
C22	H34	1.082473
C23	H35	1.082655
C24	H37	1.089603
C24	H38	1.087253
C24	H36	1.089753
C25	H39	1.090705
C25	H41	1.089975
C25	H40	1.086848
C26	H44	1.090017
C26	H43	1.086998
C26	H42	1.090450
C27	H47	1.089816
C27	H46	1.086984
C27	H45	1.090489

Solvation input


CPCM Dielectric	-0.03126266Eh
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	-2950.73458424	Eh
Nuclear Repulsion	3280.17660861	Eh
Electronic Energy	-6230.91119285	Eh
One Electron Energy	-10591.27255211	Eh
Two Electron Energy	4360.36135926	Eh
Potential Energy	-5893.29394684	Eh
Kinetic Energy	2942.55936261	Eh
Virial Ratio	2.00277827
Dispersion correction	-0.023587454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.33834	-4.36823	0.97011
y	12.34372	-10.39264	1.95108
z	-0.36569	0.27793	-0.08776
μ [Debye]			5.54294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73458424	Eh
Final Single Point Energy	-2950.75817169
CPCM Dielectric	-0.03126266	Eh
Nuclear Repulsion	3280.17660861	Eh
Dispersion correction	-0.023587454	Eh

Report data

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