ethaboxam_CONF248_water

Title:	ethaboxam_CONF248_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396946
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_CONF248_water
S	-2.151741	0.491707	1.361204
S	3.843608	0.862353	-1.333226
O	0.573288	-0.259841	1.821293
N	1.183716	-0.932767	-0.243308
N	-3.087237	-0.142903	-0.955107
N	-4.657743	0.802523	0.488660
N	3.596874	-3.053851	-1.295115
C	-1.784713	-0.500246	-0.970586
C	-1.085833	-0.236985	0.187828
C	-1.223502	-1.138996	-2.206694
C	2.550359	-1.152662	0.165409
C	-3.428356	0.384895	0.201060
C	0.270272	-0.467441	0.646445
C	3.428932	0.064478	0.135834
C	-2.257778	-1.581631	-3.228563
C	-5.027772	1.408811	1.751102
C	3.982217	0.689872	1.211244
C	-6.522771	1.631543	1.820134
C	4.754494	1.825054	0.847558
C	3.122911	-2.220511	-0.659071
C	4.766130	2.036681	-0.496050
H	-0.533672	-0.433041	-2.682442
H	-0.623403	-2.005875	-1.920725
H	2.551045	-1.527988	1.192191
H	0.993828	-0.897025	-1.233295
H	-2.840159	-0.747017	-3.613346
H	-2.949204	-2.313833	-2.813049
H	-1.751666	-2.048602	-4.072668
H	-5.343650	0.755068	-0.250208
H	-4.716722	0.755011	2.571416
H	-4.502820	2.360336	1.881441
H	3.845869	0.345707	2.226812
H	-6.865878	2.281999	1.015373
H	-7.068738	0.690724	1.758988
H	-6.779192	2.107508	2.764693
H	5.276533	2.453424	1.554349
H	5.269621	2.820936	-1.040861

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	1.744696
S1	C12	1.728320
S2	C21	1.712004
S2	C14	1.722411
O3	C13	1.230928
N4	C11	1.443301
N4	C13	1.357412
N4	H25	1.008667
N5	C12	1.315924
N5	C8	1.350741
N6	C16	1.448539
N6	H29	1.009280
N6	C12	1.329857
N7	C20	1.150499
C8	C9	1.378282
C8	C10	1.500307
C9	C13	1.449986
C10	C15	1.519825
C10	H22	1.095707
C10	H23	1.092418
C11	C20	1.465566
C11	H24	1.093230
C11	C14	1.501398
C14	C17	1.361524
C15	H28	1.089369
C15	H26	1.088029
C15	H27	1.089423
C16	C18	1.513075
C16	H30	1.094131
C16	H31	1.094515
C17	C19	1.420323
C17	H32	1.080934
C18	H34	1.089477
C18	H35	1.088341
C18	H33	1.090163
C19	H36	1.080244
C19	C21	1.360222
C21	H37	1.079527

Solvation input


CPCM Dielectric	-0.04444417Eh
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	-1633.85131060	Eh
Nuclear Repulsion	1866.41815822	Eh
Electronic Energy	-3500.26946882	Eh
One Electron Energy	-5947.06063958	Eh
Two Electron Energy	2446.79117076	Eh
Potential Energy	-3262.71544731	Eh
Kinetic Energy	1628.86413671	Eh
Virial Ratio	2.00306175
Dispersion correction	-0.015857220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.14938	22.97235	-2.17703
y	3.96127	-2.08636	1.87491
z	-2.11366	1.96680	-0.14686
μ [Debye]			7.31239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8513106	Eh
Final Single Point Energy	-1633.86716782
CPCM Dielectric	-0.04444417	Eh
Nuclear Repulsion	1866.41815822	Eh
Dispersion correction	-0.015857220	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License