ethaboxam_CONF254_octanol

Title:	ethaboxam_CONF254_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397023
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_CONF254_octanol
S	-2.216631	0.298387	1.364196
S	2.920329	1.656780	0.064944
O	0.456174	-0.690772	1.876902
N	1.232195	-0.766129	-0.244800
N	-3.019153	-0.046047	-1.059151
N	-4.662605	0.773295	0.375286
N	3.442200	-3.049065	-1.386141
C	-1.723749	-0.430297	-1.040595
C	-1.092791	-0.311602	0.176893
C	-1.114628	-0.958733	-2.307196
C	2.571478	-1.112922	0.143008
C	-3.422247	0.359753	0.122685
C	0.238621	-0.609932	0.673687
C	3.529934	0.050411	0.082711
C	-2.127631	-1.440843	-3.334038
C	-5.100574	1.305657	1.647684
C	4.890923	0.031111	0.095167
C	-6.611832	1.373851	1.706913
C	5.451282	1.336425	0.088820
C	3.058602	-2.202733	-0.710392
C	4.502141	2.310780	0.074220
H	-0.497503	-0.172982	-2.757305
H	-0.435506	-1.779665	-2.068072
H	2.534463	-1.499346	1.166105
H	1.074156	-0.534047	-1.213717
H	-1.603786	-1.834389	-4.205290
H	-2.781040	-0.638894	-3.672956
H	-2.753622	-2.239793	-2.936425
H	-5.275311	0.862438	-0.422928
H	-4.737276	0.656489	2.449794
H	-4.671934	2.298816	1.818249
H	5.477230	-0.878038	0.108217
H	-7.014771	2.015906	0.922150
H	-7.057252	0.383996	1.604321
H	-6.925074	1.787011	2.664739
H	6.513213	1.536579	0.091900
H	4.647501	3.380491	0.058542

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	1.744933
S1	C12	1.731654
S2	C14	1.718242
S2	C21	1.711704
O3	C13	1.225394
N4	H25	1.008781
N4	C13	1.362059
N4	C11	1.436781
N5	C12	1.312972
N5	C8	1.351319
N6	C16	1.447143
N6	H29	1.010198
N6	C12	1.331658
N7	C20	1.148940
C8	C9	1.376399
C8	C10	1.501516
C9	C13	1.452055
C10	C15	1.520858
C10	H23	1.091932
C10	H22	1.095831
C11	H24	1.094267
C11	C20	1.467402
C11	C14	1.508515
C14	C17	1.361183
C15	H26	1.090125
C15	H27	1.088545
C15	H28	1.090083
C16	C18	1.513955
C16	H30	1.093977
C16	H31	1.095075
C17	C19	1.420524
C17	H32	1.081886
C18	H34	1.090292
C18	H35	1.089152
C18	H33	1.091076
C19	H36	1.080633
C19	C21	1.360312
C21	H37	1.079656

Solvation input


CPCM Dielectric	-0.03712303Eh
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	-1633.85630956	Eh
Nuclear Repulsion	1874.11395185	Eh
Electronic Energy	-3507.97026142	Eh
One Electron Energy	-5962.18048254	Eh
Two Electron Energy	2454.21022112	Eh
Potential Energy	-3262.71932826	Eh
Kinetic Energy	1628.86301869	Eh
Virial Ratio	2.00306551
Dispersion correction	-0.015959217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.11469	20.36444	-1.75025
y	2.67238	-0.63629	2.03609
z	-6.30384	5.91116	-0.39268
μ [Debye]			6.89725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85630956	Eh
Final Single Point Energy	-1633.87226878
CPCM Dielectric	-0.03712303	Eh
Nuclear Repulsion	1874.11395185	Eh
Dispersion correction	-0.015959217	Eh

Report data

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