ethaboxam_CONF203_water

Title:	ethaboxam_CONF203_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396959
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_CONF203_water
S	-2.247725	-0.737158	1.360545
S	3.541506	-0.455989	1.743980
O	0.311822	-1.944098	0.793814
N	1.071801	-0.512441	-0.780182
N	-3.101092	0.860604	-0.466795
N	-4.620651	0.519480	1.277253
N	3.294260	-1.304322	-3.196520
C	-1.842638	0.510413	-0.833794
C	-1.192097	-0.336005	0.028804
C	-1.326964	1.077646	-2.117382
C	2.413446	-1.045088	-0.746342
C	-3.451179	0.300574	0.665009
C	0.107830	-0.989810	0.046523
C	3.361828	-0.197597	0.053700
C	-0.748151	2.480032	-1.938052
C	-5.725747	1.180690	0.602815
C	4.096147	0.871188	-0.365568
C	-6.461661	0.285946	-0.377461
C	4.818180	1.484912	0.691614
C	2.910632	-1.195825	-2.117240
C	4.613087	0.870349	1.887818
H	-0.587991	0.416203	-2.569227
H	-2.161812	1.123306	-2.818242
H	2.364954	-2.053943	-0.329602
H	0.980141	0.409572	-1.179486
H	-1.493745	3.166455	-1.537863
H	-0.409987	2.874380	-2.895642
H	0.104200	2.484238	-1.256533
H	-4.867870	-0.080210	2.049780
H	-6.406148	1.528404	1.378346
H	-5.344266	2.067539	0.101136
H	4.125469	1.211729	-1.391797
H	-7.277274	0.837540	-0.845954
H	-5.802323	-0.071289	-1.167957
H	-6.890683	-0.580561	0.125984
H	5.463081	2.341938	0.563740
H	5.040941	1.123967	2.845733

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	1.734635
S1	C9	1.746084
S2	C14	1.719330
S2	C21	1.711183
O3	C13	1.229114
N4	H25	1.008937
N4	C11	1.443908
N4	C13	1.356673
N5	C8	1.356845
N5	C12	1.310410
N6	C12	1.338069
N6	H29	1.008734
N6	C16	1.453720
N7	C20	1.150560
C8	C9	1.372480
C8	C10	1.495082
C9	C13	1.455192
C10	H22	1.089840
C10	C15	1.527701
C10	H23	1.090991
C11	H24	1.092617
C11	C20	1.466041
C11	C14	1.502577
C14	C17	1.362832
C15	H26	1.089605
C15	H27	1.089424
C15	H28	1.091324
C16	H31	1.087985
C16	H30	1.088714
C16	C18	1.517589
C17	H32	1.081653
C17	C19	1.419726
C18	H33	1.090397
C18	H35	1.090115
C18	H34	1.089600
C19	H36	1.080159
C19	C21	1.360388
C21	H37	1.079343

Solvation input


CPCM Dielectric	-0.04371095Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1633.85079854	Eh
Nuclear Repulsion	1883.14645751	Eh
Electronic Energy	-3516.99725606	Eh
One Electron Energy	-5980.27502559	Eh
Two Electron Energy	2463.27776953	Eh
Potential Energy	-3262.71396094	Eh
Kinetic Energy	1628.86316240	Eh
Virial Ratio	2.00306204
Dispersion correction	-0.017000819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.54896	19.88132	-1.66764
y	15.52602	-13.31296	2.21306
z	-8.68633	9.67431	0.98798
μ [Debye]			7.47770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85079854	Eh
Final Single Point Energy	-1633.86779936
CPCM Dielectric	-0.04371095	Eh
Nuclear Repulsion	1883.14645751	Eh
Dispersion correction	-0.017000819	Eh

Report data

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