ethaboxam_CONF206_octanol

Title:	ethaboxam_CONF206_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397033
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_CONF206_octanol
S	-2.367428	-1.294992	0.788230
S	3.611126	-0.996967	1.622707
O	0.238785	-2.218359	-0.093920
N	1.122734	-0.235043	-0.730051
N	-3.071572	0.968215	-0.214871
N	-4.732591	-0.047502	1.069220
N	3.272538	-0.180343	-3.334062
C	-1.786239	0.769705	-0.602592
C	-1.206471	-0.388141	-0.149453
C	-1.174134	1.823684	-1.470563
C	2.456792	-0.750660	-0.913544
C	-3.512352	-0.015598	0.528479
C	0.093370	-1.023371	-0.323255
C	3.426827	-0.216249	0.101802
C	-0.662704	3.011322	-0.657138
C	-5.746465	0.943971	0.759982
C	4.182441	0.915638	0.031185
C	-6.440168	0.707199	-0.570433
C	4.922540	1.152299	1.219489
C	2.921067	-0.435344	-2.270382
C	4.708870	0.197786	2.165258
H	-0.377953	1.411212	-2.090352
H	-1.946847	2.169756	-2.159512
H	2.405516	-1.841197	-0.852057
H	1.040905	0.768233	-0.666286
H	0.125789	2.720647	0.039517
H	-1.466276	3.461673	-0.073806
H	-0.256817	3.779019	-1.316196
H	-5.036969	-0.890330	1.530251
H	-6.471221	0.916873	1.573108
H	-5.285238	1.931067	0.780289
H	4.216506	1.559859	-0.837583
H	-5.735782	0.753927	-1.401315
H	-6.931751	-0.266431	-0.592752
H	-7.202857	1.469397	-0.736301
H	5.585559	1.993795	1.359916
H	5.144178	0.130124	3.151135

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	1.746267
S1	C12	1.736425
S2	C14	1.719488
S2	C21	1.710800
O3	C13	1.225454
N4	C13	1.358872
N4	C11	1.441957
N4	H25	1.008625
N5	C8	1.357135
N5	C12	1.309482
N6	C12	1.335066
N6	H29	1.007747
N6	C16	1.451409
N7	C20	1.148901
C8	C9	1.371887
C8	C10	1.496301
C9	C13	1.457159
C10	H22	1.090035
C10	C15	1.527647
C10	H23	1.091559
C11	C20	1.468327
C11	H24	1.093472
C11	C14	1.502495
C14	C17	1.362757
C15	H27	1.090330
C15	H26	1.091577
C15	H28	1.090165
C16	H30	1.089578
C16	H31	1.089725
C16	C18	1.518976
C17	H32	1.082099
C17	C19	1.419796
C18	H33	1.090279
C18	H34	1.090920
C18	H35	1.090941
C19	H36	1.080476
C19	C21	1.360599
C21	H37	1.079826

Solvation input


CPCM Dielectric	-0.03686026Eh
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	-1633.85702142	Eh
Nuclear Repulsion	1877.20217642	Eh
Electronic Energy	-3511.05919784	Eh
One Electron Energy	-5968.32829658	Eh
Two Electron Energy	2457.26909874	Eh
Potential Energy	-3262.72091240	Eh
Kinetic Energy	1628.86389099	Eh
Virial Ratio	2.00306541
Dispersion correction	-0.016916222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.86302	19.32463	-1.53839
y	18.92341	-17.18925	1.73416
z	-2.36471	4.25940	1.89469
μ [Debye]			7.61005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85702142	Eh
Final Single Point Energy	-1633.87393764
CPCM Dielectric	-0.03686026	Eh
Nuclear Repulsion	1877.20217642	Eh
Dispersion correction	-0.016916222	Eh

Report data

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