ethaboxam_CONF43_water

Title:	ethaboxam_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396938
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_CONF43_water
S	-1.765410	0.840805	-0.093447
S	3.389203	1.799797	0.486327
O	0.687500	-2.256612	0.044935
N	1.011105	-0.184330	-0.773148
N	-3.406679	-1.036270	0.535694
N	-4.383771	1.080426	0.370427
N	3.132124	0.565421	-3.308022
C	-2.199941	-1.630725	0.391130
C	-1.161488	-0.796940	0.038121
C	-2.134055	-3.114213	0.571375
C	2.419815	-0.409185	-0.986812
C	-3.344276	0.254028	0.308483
C	0.226908	-1.147350	-0.212857
C	3.313478	0.123399	0.095270
C	-2.163647	-3.857342	-0.763094
C	-4.277630	2.517304	0.215831
C	4.145876	-0.607347	0.886613
C	-5.648302	3.158146	0.213288
C	4.856302	0.192977	1.820498
C	2.805632	0.133092	-2.292725
C	4.544193	1.512722	1.718360
H	-1.245137	-3.394135	1.132244
H	-2.995893	-3.414555	1.167470
H	2.588614	-1.487578	-1.041292
H	0.656366	0.735216	-0.991216
H	-2.149718	-4.934269	-0.595543
H	-1.304634	-3.606932	-1.384661
H	-3.065957	-3.621004	-1.327414
H	-5.254623	0.689927	0.701568
H	-3.670179	2.940779	1.021807
H	-3.768459	2.742322	-0.725702
H	4.249380	-1.679976	0.799039
H	-5.546025	4.238957	0.134769
H	-6.248223	2.814138	-0.628669
H	-6.189268	2.941183	1.135080
H	5.565150	-0.197798	2.535848
H	4.929715	2.334784	2.302471

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	1.731668
S1	C9	1.750497
S2	C21	1.712985
S2	C14	1.723070
O3	C13	1.228440
N4	H25	1.009435
N4	C11	1.442455
N4	C13	1.362460
N5	C8	1.352957
N5	C12	1.311636
N6	C16	1.449063
N6	C12	1.329406
N6	H29	1.010211
N7	C20	1.150797
C8	C10	1.495850
C8	C9	1.377751
C9	C13	1.453761
C10	H23	1.090091
C10	C15	1.527719
C10	H22	1.087707
C11	H24	1.092883
C11	C20	1.465718
C11	C14	1.501060
C14	C17	1.361286
C15	H27	1.089474
C15	H26	1.089972
C15	H28	1.090172
C16	H30	1.094498
C16	H31	1.093788
C16	C18	1.513085
C17	H32	1.081164
C17	C19	1.420340
C18	H33	1.088475
C18	H34	1.089559
C18	H35	1.090604
C19	C21	1.359989
C19	H36	1.080230
C21	H37	1.079629

Solvation input


CPCM Dielectric	-0.04164146Eh
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	-1633.85081703	Eh
Nuclear Repulsion	1871.77187368	Eh
Electronic Energy	-3505.62269071	Eh
One Electron Energy	-5957.64833860	Eh
Two Electron Energy	2452.02564789	Eh
Potential Energy	-3262.70423230	Eh
Kinetic Energy	1628.85341526	Eh
Virial Ratio	2.00306805
Dispersion correction	-0.015917602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.28743	20.38760	-1.89983
y	-3.17762	5.24789	2.07028
z	4.07788	-2.47216	1.60572
μ [Debye]			8.22606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85081703	Eh
Final Single Point Energy	-1633.86673464
CPCM Dielectric	-0.04164146	Eh
Nuclear Repulsion	1871.77187368	Eh
Dispersion correction	-0.015917602	Eh

Report data

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