ethaboxam_CONF188_water

Title:	ethaboxam_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396965
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_CONF188_water
S	-2.444774	-1.114951	0.133478
S	3.942664	0.987919	0.686357
O	0.217276	-1.932015	-0.390030
N	1.178000	0.006792	-1.023935
N	-2.916143	1.409419	-0.077501
N	-4.761138	0.140274	0.577482
N	3.731238	0.498779	-3.168751
C	-1.611212	1.246572	-0.398329
C	-1.145998	-0.048470	-0.347269
C	-0.834803	2.486836	-0.717585
C	2.485826	-0.592304	-1.142542
C	-3.484816	0.262315	0.222964
C	0.122099	-0.719250	-0.578014
C	3.326182	-0.510333	0.098995
C	-0.089402	3.031910	0.500895
C	-5.409577	-1.133583	0.810508
C	3.672694	-1.542424	0.916394
C	-6.850371	-0.932193	1.226214
C	4.448421	-1.122253	2.029622
C	3.180093	0.019236	-2.279387
C	4.672320	0.219420	2.031960
H	-0.148042	2.326913	-1.550408
H	-1.542778	3.238187	-1.067210
H	2.362807	-1.650622	-1.385196
H	1.133049	1.013163	-1.037677
H	0.433972	3.952110	0.242872
H	0.648386	2.324486	0.880868
H	-0.781320	3.256769	1.312169
H	-5.326777	0.975998	0.541314
H	-5.366800	-1.748301	-0.094302
H	-4.874240	-1.677733	1.594232
H	3.385870	-2.567150	0.725018
H	-7.325460	-1.899426	1.379134
H	-6.921967	-0.371643	2.158023
H	-7.414317	-0.400610	0.459300
H	4.824104	-1.789747	2.791338
H	5.228164	0.799562	2.753075

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	1.747947
S1	C12	1.728166
S2	C21	1.712786
S2	C14	1.723312
O3	C13	1.230933
N4	H25	1.007468
N4	C13	1.356801
N4	C11	1.443396
N5	C12	1.315111
N5	C8	1.353623
N6	C12	1.330254
N6	H29	1.009797
N6	C16	1.448270
N7	C20	1.150952
C8	C10	1.497662
C8	C9	1.377013
C9	C13	1.453017
C10	C15	1.528863
C10	H22	1.091242
C10	H23	1.089952
C11	C14	1.501443
C11	H24	1.092727
C11	C20	1.465744
C14	C17	1.361405
C15	H26	1.089617
C15	H27	1.090486
C15	H28	1.089714
C16	C18	1.513029
C16	H31	1.094033
C16	H30	1.094710
C17	C19	1.420413
C17	H32	1.081183
C18	H34	1.089775
C18	H33	1.088409
C18	H35	1.090309
C19	H36	1.080230
C19	C21	1.360229
C21	H37	1.079599

Solvation input


CPCM Dielectric	-0.04331455Eh
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	-1633.85222146	Eh
Nuclear Repulsion	1882.28354176	Eh
Electronic Energy	-3516.13576322	Eh
One Electron Energy	-5978.57121806	Eh
Two Electron Energy	2462.43545485	Eh
Potential Energy	-3262.70289866	Eh
Kinetic Energy	1628.85067720	Eh
Virial Ratio	2.00307060
Dispersion correction	-0.016785994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.36714	19.25134	-2.11580
y	5.05415	-4.48438	0.56977
z	8.74320	-6.83921	1.90400
μ [Debye]			7.37843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85222146	Eh
Final Single Point Energy	-1633.86900745
CPCM Dielectric	-0.04331455	Eh
Nuclear Repulsion	1882.28354176	Eh
Dispersion correction	-0.016785994	Eh

Report data

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