Tebupirimfos_CONF447_octanol

Title:	Tebupirimfos_CONF447_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392966
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_CONF447_octanol
S	1.436822	0.571644	1.841714
P	1.710623	0.317091	-0.040523
O	2.724677	1.261553	-0.806390
O	0.442629	0.672722	-0.991057
O	2.123295	-1.151655	-0.501171
N	-2.885845	0.968364	0.347360
N	-2.657668	-1.148841	-0.645324
C	-4.806457	-0.510895	0.358882
C	-4.924034	-0.502290	1.888297
C	-5.268248	-1.863276	-0.175345
C	-5.697867	0.591839	-0.223963
C	-3.362752	-0.223806	-0.009314
C	4.135022	1.297239	-0.448347
C	-0.833689	0.344306	-0.626674
C	-1.634123	1.253186	0.046012
C	-1.397274	-0.872016	-0.952916
C	4.923439	1.081659	-1.720225
C	4.417793	2.622884	0.221896
C	2.230446	-2.290130	0.379043
C	3.613761	-2.402524	0.967589
H	-4.629722	0.459443	2.309657
H	-4.299690	-1.274041	2.342987
H	-5.956398	-0.694417	2.186953
H	-4.686340	-2.690043	0.233037
H	-6.311279	-2.025964	0.102787
H	-5.205909	-1.918130	-1.262994
H	-5.639310	0.620531	-1.314048
H	-5.423655	1.576724	0.153386
H	-6.740292	0.411122	0.045018
H	4.356135	0.485744	0.252618
H	-1.252052	2.228477	0.329879
H	-0.828567	-1.632545	-1.479170
H	4.693556	0.115424	-2.171593
H	4.718144	1.865126	-2.451829
H	5.990944	1.100296	-1.499164
H	3.833163	2.736333	1.135337
H	4.192438	3.459224	-0.441897
H	5.472409	2.681898	0.492006
H	1.472644	-2.228010	1.161531
H	1.997809	-3.152607	-0.244170
H	3.676752	-3.316056	1.560434
H	4.377199	-2.456149	0.190994
H	3.839800	-1.563572	1.626399

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	1.919005
P2	O4	1.624130
P2	O5	1.593647
P2	O3	1.583309
O3	C13	1.455521
O4	C14	1.367340
O5	C19	1.443047
N6	C15	1.318614
N6	C12	1.332639
N7	C16	1.326589
N7	C12	1.325648
C8	C9	1.533952
C8	C10	1.525642
C8	C12	1.517324
C8	C11	1.533083
C9	H21	1.090456
C9	H23	1.091734
C9	H22	1.091855
C10	H25	1.091668
C10	H26	1.090814
C10	H24	1.090384
C11	H27	1.092034
C11	H29	1.091631
C11	H28	1.089763
C13	H30	1.094882
C13	C17	1.511870
C13	C18	1.512124
C14	C15	1.385375
C14	C16	1.379674
C15	H31	1.085242
C16	H32	1.085714
C17	H34	1.091426
C17	H35	1.090313
C17	H33	1.090958
C18	H37	1.091270
C18	H38	1.090255
C18	H36	1.090430
C19	H39	1.091059
C19	C20	1.507508
C19	H40	1.089211
C20	H41	1.090859
C20	H43	1.090397
C20	H42	1.090327

Solvation input


CPCM Dielectric	-0.02060774Eh
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	-1584.19522978	Eh
Nuclear Repulsion	1991.26165373	Eh
Electronic Energy	-3575.45688351	Eh
One Electron Energy	-6131.56038821	Eh
Two Electron Energy	2556.10350470	Eh
Potential Energy	-3163.10943326	Eh
Kinetic Energy	1578.91420348	Eh
Virial Ratio	2.00334472
Dispersion correction	-0.020951123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.75072	5.61326	1.86254
y	-6.16624	5.27041	-0.89584
z	1.92533	-2.35958	-0.43425
μ [Debye]			5.36805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19522978	Eh
Final Single Point Energy	-1584.21618091
CPCM Dielectric	-0.02060774	Eh
Nuclear Repulsion	1991.26165373	Eh
Dispersion correction	-0.020951123	Eh

Report data

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