ethaboxam_CONF93_water

Title:	ethaboxam_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396925
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_CONF93_water
S	-1.944293	0.910106	0.598071
S	3.289367	1.971893	-0.493707
O	0.903513	-1.691175	-0.254811
N	0.952021	0.097182	1.094376
N	-3.328094	-0.962115	-0.499867
N	-4.576012	0.906073	0.138341
N	3.108684	-2.304983	2.256874
C	-2.052755	-1.412088	-0.465596
C	-1.132201	-0.557797	0.099266
C	-1.774938	-2.755864	-1.058561
C	2.380883	0.010032	1.270216
C	-3.434562	0.234289	0.027278
C	0.291851	-0.772189	0.284089
C	3.171346	0.336250	0.032338
C	-1.371394	-2.656596	-2.528582
C	-4.668463	2.259282	0.648578
C	3.834324	-0.500598	-0.812481
C	-6.114271	2.687406	0.767145
C	4.447553	0.184937	-1.894652
C	2.782782	-1.300774	1.799287
C	4.233119	1.527139	-1.850500
H	-0.999347	-3.271254	-0.495917
H	-2.683194	-3.353316	-0.973948
H	2.630901	0.727121	2.056661
H	0.469220	0.746378	1.695560
H	-2.151500	-2.181205	-3.123225
H	-1.199351	-3.650635	-2.941320
H	-0.456038	-2.079636	-2.654607
H	-5.387328	0.496867	-0.303075
H	-4.191674	2.306386	1.631673
H	-4.127582	2.948749	-0.007043
H	3.888806	-1.571486	-0.674774
H	-6.618189	2.656903	-0.199326
H	-6.662243	2.052356	1.462735
H	-6.163381	3.710310	1.136368
H	5.016664	-0.303777	-2.671888
H	4.577366	2.279618	-2.543791

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	1.750154
S1	C12	1.733042
S2	C14	1.722202
S2	C21	1.711538
O3	C13	1.228446
N4	C11	1.442276
N4	H25	1.007956
N4	C13	1.359484
N5	C8	1.352827
N5	C12	1.311716
N6	C16	1.449160
N6	H29	1.010213
N6	C12	1.329111
N7	C20	1.150667
C8	C9	1.377063
C8	C10	1.494832
C9	C13	1.451912
C10	H23	1.090430
C10	C15	1.527633
C10	H22	1.087997
C11	C14	1.504524
C11	H24	1.093262
C11	C20	1.469575
C14	C17	1.361460
C15	H27	1.089984
C15	H26	1.090029
C15	H28	1.089331
C16	C18	1.512517
C16	H31	1.094420
C16	H30	1.093628
C17	H32	1.081079
C17	C19	1.420247
C18	H35	1.088609
C18	H34	1.089682
C18	H33	1.090381
C19	C21	1.359940
C19	H36	1.080197
C21	H37	1.079529

Solvation input


CPCM Dielectric	-0.05006048Eh
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	-1633.85193240	Eh
Nuclear Repulsion	1893.90918845	Eh
Electronic Energy	-3527.76112085	Eh
One Electron Energy	-6002.75281784	Eh
Two Electron Energy	2474.99169698	Eh
Potential Energy	-3262.71862336	Eh
Kinetic Energy	1628.86669096	Eh
Virial Ratio	2.00306056
Dispersion correction	-0.016580551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.99043	19.52886	-2.46156
y	1.18070	2.81212	3.99282
z	-7.51429	7.67738	0.16309
μ [Debye]			11.92980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8519324	Eh
Final Single Point Energy	-1633.86851295
CPCM Dielectric	-0.05006048	Eh
Nuclear Repulsion	1893.90918845	Eh
Dispersion correction	-0.016580551	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License