Temephos_CONF70_octanol

Title:	Temephos_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392319
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_CONF70_octanol
S	0.007605	-3.134609	-0.143952
S	-6.568466	-0.923298	-0.091537
S	5.543930	0.805219	2.022158
P	-5.772430	0.802319	0.137285
P	5.681446	1.054551	0.128808
O	-4.245364	0.961561	-0.376098
O	5.046651	-0.102134	-0.801695
O	-5.634469	1.369255	1.617889
O	-6.457930	2.026166	-0.614096
O	4.984091	2.337997	-0.504021
O	7.144730	1.146262	-0.490540
C	-1.264592	-1.906306	-0.208758
C	1.477798	-2.162000	-0.317867
C	-3.286920	-0.016822	-0.288491
C	3.855659	-0.751620	-0.588285
C	-1.522368	-1.207873	-1.385327
C	1.553836	-0.830191	0.072261
C	-2.030745	-1.654034	0.921311
C	2.609171	-2.783822	-0.838289
C	-2.528560	-0.259477	-1.425549
C	2.733459	-0.118026	-0.075778
C	-3.048725	-0.711924	0.886499
C	3.799361	-2.086096	-0.958542
C	-6.707617	1.241602	2.557728
C	-6.929235	1.891495	-1.959765
C	5.141953	3.628415	0.097514
C	8.204151	0.303682	-0.024226
H	-0.935492	-1.399505	-2.274267
H	0.691810	-0.323878	0.485924
H	-1.832292	-2.184510	1.843265
H	2.570319	-3.817402	-1.159117
H	-2.730014	0.286242	-2.338445
H	2.749801	0.925631	0.207782
H	-3.620800	-0.515768	1.783564
H	4.676508	-2.575289	-1.362486
H	-6.350636	1.662537	3.493878
H	-6.971349	0.195320	2.711603
H	-7.588224	1.794118	2.229590
H	-7.725228	1.149768	-2.023037
H	-7.320580	2.863512	-2.248740
H	-6.121902	1.616332	-2.639522
H	6.187576	3.937437	0.104006
H	4.569138	4.324778	-0.509455
H	4.753855	3.636020	1.116142
H	9.080749	0.553389	-0.616569
H	8.416985	0.488810	1.028529
H	7.966570	-0.750932	-0.167311

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	1.771350
S1	C12	1.769580
S2	P4	1.914102
S3	P5	1.914641
P4	O6	1.618904
P4	O8	1.591426
P4	O9	1.591316
P5	O11	1.591604
P5	O10	1.591857
P5	O7	1.614534
O6	C14	1.372415
O7	C15	1.373258
O8	C24	1.432215
O9	C25	1.432163
O10	C26	1.432461
O11	C27	1.431699
C12	C16	1.392326
C12	C18	1.388412
C13	C17	1.389855
C13	C19	1.391943
C14	C20	1.388125
C14	C22	1.385823
C15	C21	1.386881
C15	C23	1.386032
C16	H28	1.082294
C16	C20	1.383291
C17	C21	1.385859
C17	H29	1.081924
C18	C22	1.387468
C18	H30	1.082029
C19	C23	1.384859
C19	H31	1.082926
C20	H32	1.082484
C21	H33	1.081616
C22	H34	1.081884
C23	H35	1.082528
C24	H36	1.086738
C24	H38	1.090145
C24	H37	1.089926
C25	H41	1.090674
C25	H40	1.086957
C25	H39	1.089847
C26	H42	1.090350
C26	H43	1.086945
C26	H44	1.090083
C27	H45	1.087036
C27	H46	1.089892
C27	H47	1.090472

Solvation input


CPCM Dielectric	-0.03151701Eh
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	-2950.73613647	Eh
Nuclear Repulsion	3253.04200005	Eh
Electronic Energy	-6203.77813652	Eh
One Electron Energy	-10537.67438237	Eh
Two Electron Energy	4333.89624585	Eh
Potential Energy	-5893.30525508	Eh
Kinetic Energy	2942.56911862	Eh
Virial Ratio	2.00277547
Dispersion correction	-0.022930578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44625	-0.38313	0.06312
y	9.68775	-7.84841	1.83934
z	-0.76719	0.18972	-0.57747
μ [Debye]			4.90285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73613647	Eh
Final Single Point Energy	-2950.75906705
CPCM Dielectric	-0.03151701	Eh
Nuclear Repulsion	3253.04200005	Eh
Dispersion correction	-0.022930578	Eh

Report data

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