ethaboxam_CONF159_water

Title:	ethaboxam_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396973
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_CONF159_water
S	-2.367006	0.358764	1.080342
S	3.232354	0.825093	1.561401
O	0.184571	-0.839719	1.626213
N	1.020424	-0.989358	-0.467363
N	-3.102871	0.268313	-1.385103
N	-4.692970	1.207659	0.035286
N	3.386742	-3.092357	-1.615624
C	-1.844186	-0.232571	-1.353305
C	-1.252103	-0.259021	-0.113242
C	-1.258575	-0.683160	-2.653818
C	2.344907	-1.323978	0.004503
C	-3.509519	0.632922	-0.191434
C	0.023581	-0.714147	0.413700
C	3.251470	-0.132393	0.131544
C	-0.601378	0.463719	-3.420529
C	-5.261606	1.389389	1.355783
C	4.096522	0.388689	-0.801702
C	-5.848922	0.122365	1.953107
C	4.740274	1.573020	-0.354964
C	2.931931	-2.308323	-0.907348
C	4.364760	1.927163	0.903671
H	-0.548959	-1.496759	-2.504673
H	-2.068321	-1.096157	-3.256512
H	2.244732	-1.826424	0.969729
H	0.975465	-0.606100	-1.399854
H	-0.216867	0.107294	-4.375651
H	0.232434	0.900156	-2.868058
H	-1.315492	1.261248	-3.623320
H	-5.332104	1.203583	-0.746729
H	-4.498069	1.810728	2.014017
H	-6.032213	2.153088	1.269297
H	4.258883	-0.054638	-1.774957
H	-6.659350	-0.261347	1.333172
H	-5.101173	-0.664255	2.060067
H	-6.254191	0.331905	2.943083
H	5.449336	2.133643	-0.946393
H	4.699715	2.774889	1.482236

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	1.731448
S1	C9	1.746227
S2	C21	1.711581
S2	C14	1.720940
O3	C13	1.229583
N4	C11	1.445297
N4	H25	1.009182
N4	C13	1.358569
N5	C8	1.355059
N5	C12	1.312687
N6	C16	1.449167
N6	H29	1.009978
N6	C12	1.335021
N7	C20	1.150312
C8	C9	1.374416
C8	C10	1.495762
C9	C13	1.453333
C10	H22	1.089836
C10	H23	1.090640
C10	C15	1.528099
C11	H24	1.092771
C11	C14	1.502621
C11	C20	1.464583
C14	C17	1.362566
C15	H28	1.089557
C15	H27	1.091304
C15	H26	1.089562
C16	H30	1.092606
C16	H31	1.088371
C16	C18	1.518909
C17	H32	1.081723
C17	C19	1.420081
C18	H34	1.090569
C18	H35	1.090047
C18	H33	1.090114
C19	C21	1.360364
C19	H36	1.080211
C21	H37	1.079616

Solvation input


CPCM Dielectric	-0.04335240Eh
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	-1633.85224477	Eh
Nuclear Repulsion	1894.24976545	Eh
Electronic Energy	-3528.10201022	Eh
One Electron Energy	-6002.52085023	Eh
Two Electron Energy	2474.41884001	Eh
Potential Energy	-3262.71291409	Eh
Kinetic Energy	1628.86066932	Eh
Virial Ratio	2.00306446
Dispersion correction	-0.016975203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.44832	16.66563	-1.78268
y	5.96917	-3.75360	2.21557
z	-8.57008	7.95073	-0.61935
μ [Debye]			7.39759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85224477	Eh
Final Single Point Energy	-1633.86921997
CPCM Dielectric	-0.0433524	Eh
Nuclear Repulsion	1894.24976545	Eh
Dispersion correction	-0.016975203	Eh

Report data

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