Tebupirimfos_CONF455_octanol

Title:	Tebupirimfos_CONF455_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392961
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_CONF455_octanol
S	1.402529	-1.148505	1.984660
P	1.894126	-0.362829	0.308605
O	2.225145	1.176865	0.425354
O	0.760140	-0.499024	-0.864452
O	3.139637	-0.954113	-0.477184
N	-2.459782	1.119562	-0.763597
N	-2.659585	-1.027958	0.164208
C	-4.635138	0.380693	0.094546
C	-5.453921	-0.752002	-0.534270
C	-5.115617	1.717244	-0.463251
C	-4.831810	0.365614	1.616085
C	-3.163181	0.152562	-0.192425
C	2.628748	2.046792	-0.675489
C	-0.565322	-0.277733	-0.613804
C	-1.167662	0.909820	-0.972619
C	-1.375205	-1.248177	-0.044460
C	1.897719	3.356139	-0.482589
C	4.132033	2.214156	-0.643680
C	3.276206	-2.367395	-0.748851
C	4.242367	-3.007060	0.214634
H	-5.175983	-1.725989	-0.132173
H	-5.325238	-0.786199	-1.618146
H	-6.516351	-0.600932	-0.333790
H	-4.998006	1.775824	-1.546266
H	-6.176660	1.844172	-0.240434
H	-4.583569	2.562389	-0.025868
H	-5.884144	0.522096	1.861477
H	-4.258204	1.157221	2.102786
H	-4.526334	-0.586382	2.051639
H	2.324074	1.594818	-1.623089
H	-0.601573	1.703000	-1.449737
H	-0.976158	-2.216959	0.235582
H	0.815971	3.222930	-0.482284
H	2.185136	3.834642	0.455287
H	2.148184	4.037282	-1.296013
H	4.459710	2.640192	0.305938
H	4.437537	2.895820	-1.438150
H	4.654440	1.271303	-0.800228
H	2.303466	-2.862862	-0.713070
H	3.639285	-2.433007	-1.773756
H	4.393568	-4.048060	-0.073435
H	5.213309	-2.511427	0.196330
H	3.860960	-2.992789	1.235206

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	1.915232
P2	O4	1.637234
P2	O3	1.579196
P2	O5	1.586940
O3	C13	1.459974
O4	C14	1.366983
O5	C19	1.445621
N6	C15	1.325615
N6	C12	1.325178
N7	C16	1.319724
N7	C12	1.332075
C8	C11	1.534271
C8	C10	1.525898
C8	C12	1.516922
C8	C9	1.532584
C9	H21	1.089762
C9	H22	1.092024
C9	H23	1.091683
C10	H25	1.091591
C10	H24	1.090956
C10	H26	1.090252
C11	H27	1.091838
C11	H28	1.092036
C11	H29	1.090559
C13	C18	1.512907
C13	H30	1.093185
C13	C17	1.511953
C14	C16	1.386299
C14	C15	1.379074
C15	H31	1.085004
C16	H32	1.084528
C17	H34	1.091414
C17	H33	1.089919
C17	H35	1.090113
C18	H36	1.091171
C18	H37	1.090496
C18	H38	1.089214
C19	H40	1.089294
C19	H39	1.092241
C19	C20	1.506964
C20	H42	1.090282
C20	H43	1.089606
C20	H41	1.090654

Solvation input


CPCM Dielectric	-0.02271373Eh
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	-1584.19527207	Eh
Nuclear Repulsion	2001.93562497	Eh
Electronic Energy	-3586.13089703	Eh
One Electron Energy	-6152.74985763	Eh
Two Electron Energy	2566.61896060	Eh
Potential Energy	-3163.10596555	Eh
Kinetic Energy	1578.91069348	Eh
Virial Ratio	2.00334698
Dispersion correction	-0.021172795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.69922	11.06286	1.36364
y	8.19696	-7.91010	0.28686
z	-5.37077	3.36938	-2.00139
μ [Debye]			6.19875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19527207	Eh
Final Single Point Energy	-1584.21644486
CPCM Dielectric	-0.02271373	Eh
Nuclear Repulsion	2001.93562497	Eh
Dispersion correction	-0.021172795	Eh

Report data

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