ethaboxam_CONF73_octanol

Title:	ethaboxam_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397003
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_CONF73_octanol
S	-1.688915	0.813264	-0.073504
S	3.391222	1.845592	0.499618
O	0.751928	-2.292221	-0.169208
N	1.104161	-0.161777	-0.816948
N	-3.332997	-1.119065	0.341622
N	-4.322562	0.994109	0.374660
N	3.217745	0.633740	-3.339088
C	-2.126609	-1.697243	0.155459
C	-1.085210	-0.829228	-0.097546
C	-2.024709	-3.192818	0.223083
C	2.514829	-0.366934	-1.025894
C	-3.273870	0.185390	0.245202
C	0.305585	-1.165778	-0.351534
C	3.390794	0.177925	0.066208
C	-3.356014	-3.905971	0.392069
C	-4.238837	2.439602	0.362582
C	4.256980	-0.533513	0.838444
C	-5.621715	3.053683	0.330581
C	4.930711	0.273923	1.793182
C	2.902609	0.189062	-2.327549
C	4.558874	1.579997	1.723840
H	-1.526305	-3.553853	-0.678898
H	-1.358767	-3.462356	1.045909
H	2.695499	-1.443940	-1.078124
H	0.733040	0.751894	-1.030308
H	-3.853521	-3.631560	1.321884
H	-3.189143	-4.983456	0.414250
H	-4.042306	-3.695889	-0.428112
H	-5.186532	0.559053	0.666383
H	-3.690376	2.797944	1.240236
H	-3.678351	2.758044	-0.521569
H	4.407439	-1.598617	0.726921
H	-6.167648	2.758291	-0.565740
H	-6.208235	2.763486	1.203715
H	-5.541911	4.139805	0.332804
H	5.656679	-0.102617	2.499374
H	4.907220	2.403930	2.328754

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	C12	1.734325
S1	C9	1.750091
S2	C21	1.712504
S2	C14	1.723066
O3	C13	1.225291
N4	C11	1.440740
N4	C13	1.364680
N4	H25	1.008984
N5	C8	1.350673
N5	C12	1.309349
N6	C16	1.447966
N6	H29	1.010356
N6	C12	1.330617
N7	C20	1.149026
C8	C10	1.500567
C8	C9	1.379121
C9	C13	1.453302
C10	H22	1.091935
C10	C15	1.519709
C10	H23	1.092324
C11	H24	1.093303
C11	C20	1.467587
C11	C14	1.502289
C14	C17	1.361165
C15	H27	1.090556
C15	H26	1.089665
C15	H28	1.089875
C16	H30	1.095215
C16	H31	1.094200
C16	C18	1.513430
C17	H32	1.081444
C17	C19	1.420349
C18	H35	1.089052
C18	H33	1.090271
C18	H34	1.091138
C19	H36	1.080518
C19	C21	1.359743
C21	H37	1.079876

Solvation input


CPCM Dielectric	-0.03512321Eh
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	-1633.85539788	Eh
Nuclear Repulsion	1862.05081895	Eh
Electronic Energy	-3495.90621684	Eh
One Electron Energy	-5938.17512453	Eh
Two Electron Energy	2442.26890769	Eh
Potential Energy	-3262.70899330	Eh
Kinetic Energy	1628.85359541	Eh
Virial Ratio	2.00307075
Dispersion correction	-0.015474970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.82991	22.96941	-1.86050
y	-3.63193	5.51743	1.88550
z	7.06217	-5.25573	1.80643
μ [Debye]			8.14952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85539788	Eh
Final Single Point Energy	-1633.87087285
CPCM Dielectric	-0.03512321	Eh
Nuclear Repulsion	1862.05081895	Eh
Dispersion correction	-0.015474970	Eh

Report data

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