ethaboxam_CONF186_octanol

Title:	ethaboxam_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397042
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_CONF186_octanol
S	-2.607264	-0.586105	-1.634095
S	3.808077	0.919624	1.088608
O	0.154426	-1.437492	-2.081021
N	1.176336	0.123486	-0.803062
N	-2.935689	0.719405	0.560087
N	-4.923251	0.275431	-0.577386
N	3.601494	1.388053	-2.808660
C	-1.596733	0.553823	0.421560
C	-1.202966	-0.113587	-0.712547
C	-0.726413	1.042208	1.542779
C	2.520511	-0.289550	-1.110034
C	-3.598056	0.197913	-0.443372
C	0.081564	-0.539858	-1.250846
C	3.358202	-0.437319	0.125040
C	-0.089489	-0.090515	2.344146
C	-5.780853	0.867015	0.431389
C	3.785327	-1.602984	0.683144
C	-6.139302	-0.086456	1.557602
C	4.484060	-1.401801	1.903115
C	3.136531	0.647456	-2.063309
C	4.566932	-0.088662	2.245860
H	0.044680	1.727808	1.181747
H	-1.355288	1.639672	2.202903
H	2.474948	-1.262733	-1.605334
H	1.061234	0.954886	-0.245772
H	0.560467	-0.716183	1.732875
H	-0.852681	-0.732742	2.784390
H	0.513125	0.315403	3.157142
H	-5.367183	-0.231975	-1.326090
H	-5.289573	1.756113	0.825434
H	-6.683211	1.204173	-0.078457
H	3.604296	-2.571709	0.237850
H	-5.252383	-0.417468	2.098233
H	-6.799502	0.409334	2.270614
H	-6.659159	-0.967437	1.179533
H	4.906255	-2.200041	2.496269
H	5.043279	0.344562	3.112635

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	1.744872
S1	C12	1.736138
S2	C21	1.712231
S2	C14	1.723991
O3	C13	1.224845
N4	C11	1.439318
N4	H25	1.007495
N4	C13	1.356120
N5	C8	1.356249
N5	C12	1.310578
N6	C16	1.450200
N6	C12	1.334208
N6	H29	1.007519
N7	C20	1.149009
C8	C10	1.501036
C8	C9	1.373567
C9	C13	1.456534
C10	H22	1.093150
C10	H23	1.090051
C10	C15	1.526736
C11	C20	1.471800
C11	H24	1.092924
C11	C14	1.499657
C14	C17	1.361136
C15	H27	1.090290
C15	H28	1.090356
C15	H26	1.089750
C16	H30	1.089552
C16	H31	1.089894
C16	C18	1.518535
C17	H32	1.081428
C17	C19	1.420222
C18	H35	1.090557
C18	H33	1.090173
C18	H34	1.090898
C19	H36	1.080401
C19	C21	1.359660
C21	H37	1.079763

Solvation input


CPCM Dielectric	-0.03803326Eh
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	-1633.85447733	Eh
Nuclear Repulsion	1892.62387982	Eh
Electronic Energy	-3526.47835716	Eh
One Electron Energy	-5999.05584157	Eh
Two Electron Energy	2472.57748441	Eh
Potential Energy	-3262.73164506	Eh
Kinetic Energy	1628.87716772	Eh
Virial Ratio	2.00305567
Dispersion correction	-0.018068602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.38555	17.58691	-1.79865
y	-0.99631	0.74331	-0.25300
z	19.37198	-16.69122	2.68075
μ [Debye]			8.23071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85447733	Eh
Final Single Point Energy	-1633.87254594
CPCM Dielectric	-0.03803326	Eh
Nuclear Repulsion	1892.62387982	Eh
Dispersion correction	-0.018068602	Eh

Report data

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