Tebupirimfos_CONF161_octanol

Title:	Tebupirimfos_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393068
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF161_octanol
S	1.847878	-0.586554	2.329176
P	2.087589	-0.219326	0.467750
O	2.330770	1.311525	0.154036
O	0.841330	-0.653456	-0.495415
O	3.262855	-0.957519	-0.303401
N	-2.277161	0.873167	0.590828
N	-2.699966	-0.888413	-0.894815
C	-4.596998	0.348094	-0.016997
C	-4.921720	1.557164	0.854879
C	-5.257585	-0.899292	0.582060
C	-5.147303	0.582797	-1.428391
C	-3.101294	0.106897	-0.104897
C	2.481917	1.857767	-1.194191
C	-0.473343	-0.360223	-0.300444
C	-0.971487	0.652502	0.499458
C	-1.406950	-1.122643	-0.989242
C	1.437539	2.936907	-1.363391
C	3.897836	2.368430	-1.330183
C	3.746409	-2.269520	0.052773
C	2.795487	-3.369260	-0.347349
H	-4.572517	1.432629	1.880328
H	-6.003569	1.699670	0.890381
H	-4.482609	2.475884	0.463636
H	-4.890246	-1.103137	1.590007
H	-6.338273	-0.757242	0.647457
H	-5.075745	-1.784989	-0.027477
H	-4.697409	1.462720	-1.893206
H	-6.225861	0.747557	-1.387140
H	-4.966816	-0.271041	-2.081407
H	2.307400	1.069443	-1.930665
H	-0.330516	1.309462	1.076426
H	-1.084871	-1.935597	-1.633006
H	0.427004	2.537596	-1.269848
H	1.566083	3.734586	-0.630050
H	1.526383	3.377055	-2.357128
H	4.107225	3.157904	-0.606748
H	4.042185	2.781243	-2.329046
H	4.626504	1.569089	-1.193681
H	4.694186	-2.362961	-0.474328
H	3.953238	-2.296107	1.124313
H	1.870115	-3.345471	0.229136
H	2.550027	-3.324252	-1.408488
H	3.273740	-4.330812	-0.156673

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	P2	1.912387
P2	O3	1.581473
P2	O4	1.633805
P2	O5	1.587719
O3	C13	1.462512
O4	C14	1.361016
O5	C19	1.442924
N6	C15	1.327338
N6	C12	1.323026
N7	C12	1.332545
N7	C16	1.317448
C8	C11	1.532956
C8	C9	1.525602
C8	C12	1.517575
C8	C10	1.533368
C9	H21	1.090412
C9	H22	1.091772
C9	H23	1.090842
C10	H26	1.090440
C10	H25	1.091944
C10	H24	1.091993
C11	H27	1.092118
C11	H28	1.091849
C11	H29	1.089975
C13	H30	1.092843
C13	C18	1.511323
C13	C17	1.511257
C14	C16	1.388290
C14	C15	1.383330
C15	H31	1.084127
C16	H32	1.085846
C17	H33	1.090587
C17	H35	1.090475
C17	H34	1.091148
C18	H37	1.090403
C18	H36	1.091087
C18	H38	1.090200
C19	H40	1.091642
C19	C20	1.507905
C19	H39	1.088507
C20	H43	1.090718
C20	H42	1.090088
C20	H41	1.090511

Solvation input


CPCM Dielectric	-0.02108733Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19576627	Eh
Nuclear Repulsion	2007.69712358	Eh
Electronic Energy	-3591.89288986	Eh
One Electron Energy	-6164.12458931	Eh
Two Electron Energy	2572.23169945	Eh
Potential Energy	-3163.09447322	Eh
Kinetic Energy	1578.89870695	Eh
Virial Ratio	2.00335491
Dispersion correction	-0.021423870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.05024	16.28731	1.23707
y	5.43092	-5.59535	-0.16443
z	-11.38988	9.34163	-2.04825
μ [Debye]			6.09645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19576627	Eh
Final Single Point Energy	-1584.21719014
CPCM Dielectric	-0.02108733	Eh
Nuclear Repulsion	2007.69712358	Eh
Dispersion correction	-0.021423870	Eh

Report data

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