Tebupirimfos_CONF452_octanol

Title:	Tebupirimfos_CONF452_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392962
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_CONF452_octanol
S	1.283661	1.358910	1.920017
P	1.864633	0.179370	0.526651
O	3.162809	0.545137	-0.304349
O	0.784871	0.000165	-0.690626
O	2.155020	-1.289038	1.047587
N	-2.483796	-1.436584	-0.155406
N	-2.667760	0.903840	-0.193091
C	-4.691721	-0.397955	0.111871
C	-5.042846	0.307102	1.427187
C	-5.177452	-1.842732	0.169496
C	-5.386170	0.320862	-1.050605
C	-3.190140	-0.317760	-0.090306
C	3.520428	1.893875	-0.719557
C	-0.556222	-0.110494	-0.452384
C	-1.173007	-1.338254	-0.331360
C	-1.365642	1.011714	-0.372070
C	5.029951	1.952984	-0.731035
C	2.906568	2.192952	-2.069475
C	3.021232	-2.264549	0.424116
C	2.549507	-2.733962	-0.928781
H	-4.567549	-0.178692	2.281742
H	-6.122012	0.280071	1.590570
H	-4.733864	1.352498	1.420119
H	-6.259024	-1.856793	0.316824
H	-4.965226	-2.385015	-0.752700
H	-4.725995	-2.397626	0.992278
H	-5.090774	1.367966	-1.114866
H	-6.469266	0.288504	-0.917392
H	-5.158139	-0.151954	-2.008149
H	3.134062	2.591569	0.028467
H	-0.604488	-2.260644	-0.387432
H	-0.948308	2.008749	-0.465254
H	5.452087	1.259600	-1.460134
H	5.351436	2.958643	-1.000851
H	5.445943	1.724035	0.250387
H	3.224095	3.182266	-2.399840
H	1.817637	2.197798	-2.034359
H	3.227697	1.469518	-2.820447
H	4.033520	-1.862941	0.371944
H	3.031126	-3.093472	1.129240
H	1.532852	-3.124242	-0.889414
H	2.600573	-1.956115	-1.689556
H	3.201019	-3.547002	-1.251814

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	1.915806
P2	O4	1.636998
P2	O5	1.584904
P2	O3	1.584174
O3	C13	1.455810
O4	C14	1.366578
O5	C19	1.445912
N6	C15	1.326196
N6	C12	1.324737
N7	C16	1.318780
N7	C12	1.332574
C8	C10	1.525331
C8	C12	1.517252
C8	C9	1.533118
C8	C11	1.533071
C9	H23	1.090125
C9	H22	1.091798
C9	H21	1.091864
C10	H26	1.090271
C10	H24	1.091651
C10	H25	1.090668
C11	H29	1.091991
C11	H27	1.089869
C11	H28	1.091737
C13	C17	1.510723
C13	H30	1.093433
C13	C18	1.512795
C14	C16	1.385988
C14	C15	1.379299
C15	H31	1.084971
C16	H32	1.084864
C17	H33	1.091130
C17	H35	1.090255
C17	H34	1.089726
C18	H36	1.090278
C18	H37	1.089508
C18	H38	1.091073
C19	H39	1.090293
C19	H40	1.088307
C19	C20	1.507715
C20	H42	1.089235
C20	H41	1.089704
C20	H43	1.090803

Solvation input


CPCM Dielectric	-0.02213337Eh
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	-1584.19441837	Eh
Nuclear Repulsion	2005.43495264	Eh
Electronic Energy	-3589.62937101	Eh
One Electron Energy	-6159.89029636	Eh
Two Electron Energy	2570.26092535	Eh
Potential Energy	-3163.10892973	Eh
Kinetic Energy	1578.91451136	Eh
Virial Ratio	2.00334401
Dispersion correction	-0.021481516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.89227	10.75428	1.86201
y	-2.97486	2.42458	-0.55028
z	-11.15915	9.44404	-1.71511
μ [Debye]			6.58492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19441837	Eh
Final Single Point Energy	-1584.21589989
CPCM Dielectric	-0.02213337	Eh
Nuclear Repulsion	2005.43495264	Eh
Dispersion correction	-0.021481516	Eh

Report data

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