ethaboxam_CONF75_octanol

Title:	ethaboxam_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397001
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16N4OS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ethaboxam_CONF75_octanol
S	-1.661569	0.893679	-0.320235
S	3.139368	0.058703	1.718745
O	0.626887	-2.332025	-0.428296
N	1.141896	-0.165734	-0.787130
N	-3.367577	-0.946402	0.229194
N	-4.258059	1.206271	0.269073
N	3.272856	0.187176	-3.399166
C	-2.193032	-1.583346	0.036160
C	-1.120467	-0.770495	-0.268471
C	-2.155637	-3.077173	0.170662
C	2.548413	-0.415397	-0.958574
C	-3.253980	0.351365	0.093593
C	0.257794	-1.165808	-0.495860
C	3.386940	0.336334	0.036972
C	-3.518152	-3.723074	0.362748
C	-4.184755	2.630720	0.023852
C	4.370450	1.253078	-0.174321
C	-5.299363	3.353514	0.750454
C	4.935004	1.737705	1.037320
C	2.959366	-0.078773	-2.326740
C	4.364751	1.179824	2.137253
H	-1.668996	-3.501327	-0.708840
H	-1.505125	-3.335434	1.010377
H	2.707462	-1.492107	-0.844082
H	0.865955	0.805294	-0.799752
H	-3.399971	-4.804708	0.435466
H	-4.187341	-3.521190	-0.473738
H	-4.010770	-3.383459	1.273270
H	-5.168301	0.791662	0.413585
H	-3.221758	3.004572	0.382451
H	-4.231895	2.839243	-1.049891
H	4.688057	1.579063	-1.155558
H	-5.215200	3.225067	1.829673
H	-5.253534	4.419503	0.531535
H	-6.280512	2.993679	0.436229
H	5.726559	2.471953	1.081329
H	4.596420	1.368466	3.175019

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	C9	1.750699
S1	C12	1.732377
S2	C21	1.712783
S2	C14	1.722420
O3	C13	1.225095
N4	C13	1.366244
N4	C11	1.438755
N4	H25	1.009553
N5	C8	1.350006
N5	C12	1.309768
N6	H29	1.010606
N6	C16	1.447260
N6	C12	1.330350
N7	C20	1.148522
C8	C10	1.500336
C8	C9	1.379827
C9	C13	1.451751
C10	C15	1.520044
C10	H22	1.090986
C10	H23	1.093154
C11	H24	1.094399
C11	C20	1.467677
C11	C14	1.503110
C14	C17	1.361013
C15	H26	1.090498
C15	H28	1.089523
C15	H27	1.090083
C16	H30	1.093491
C16	H31	1.094819
C16	C18	1.514177
C17	C19	1.421850
C17	H32	1.081650
C18	H35	1.091271
C18	H34	1.089201
C18	H33	1.090090
C19	H36	1.080563
C19	C21	1.358776
C21	H37	1.079914

Solvation input


CPCM Dielectric	-0.03402913Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1633.85589108	Eh
Nuclear Repulsion	1866.60056320	Eh
Electronic Energy	-3500.45645429	Eh
One Electron Energy	-5947.16606256	Eh
Two Electron Energy	2446.70960827	Eh
Potential Energy	-3262.72043809	Eh
Kinetic Energy	1628.86454701	Eh
Virial Ratio	2.00306431
Dispersion correction	-0.015575028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.02296	22.24193	-1.78103
y	3.13936	-0.36850	2.77086
z	5.26739	-3.57510	1.69229
μ [Debye]			9.41275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85589108	Eh
Final Single Point Energy	-1633.87146611
CPCM Dielectric	-0.03402913	Eh
Nuclear Repulsion	1866.6005632	Eh
Dispersion correction	-0.015575028	Eh

Report data

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