ethaboxam_CONF124_water

Title:	ethaboxam_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396987
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_CONF124_water
S	-2.708201	-0.102008	-1.322510
S	3.467494	-0.197355	1.623947
O	0.081787	-0.626695	-2.213715
N	1.079218	0.333744	-0.419409
N	-2.925395	-0.222985	1.239809
N	-4.973152	-0.160844	0.123592
N	3.315227	2.704463	-1.381074
C	-1.594164	-0.236225	0.974536
C	-1.259864	-0.151650	-0.353137
C	-0.657413	-0.380963	2.131935
C	2.416282	0.280594	-0.950648
C	-3.635765	-0.148527	0.141228
C	0.006820	-0.180612	-1.073602
C	3.387009	-0.462668	-0.076554
C	-0.441559	0.924612	2.892932
C	-5.759688	0.210315	-1.036228
C	4.323163	-1.363594	-0.481744
C	-5.820538	1.708549	-1.280240
C	5.113153	-1.852435	0.593512
C	2.915726	1.640066	-1.201016
C	4.758238	-1.310896	1.789397
H	-1.083099	-1.122177	2.810602
H	0.299157	-0.784759	1.801612
H	2.383672	-0.225970	-1.918443
H	0.923242	0.904851	0.398166
H	-1.379258	1.314110	3.288348
H	-0.003076	1.699634	2.262371
H	0.232431	0.761927	3.733666
H	-5.412076	-0.049053	1.026445
H	-5.367389	-0.311273	-1.912650
H	-6.762144	-0.184851	-0.883087
H	4.443235	-1.665262	-1.513087
H	-6.282032	2.221256	-0.436171
H	-4.829769	2.136450	-1.436755
H	-6.417460	1.918304	-2.167965
H	5.904923	-2.578638	0.480865
H	5.178332	-1.512085	2.763369

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	1.733513
S1	C9	1.743510
S2	C21	1.712708
S2	C14	1.722955
O3	C13	1.226567
N4	H25	1.009416
N4	C11	1.439715
N4	C13	1.357412
N5	C12	1.310362
N5	C8	1.357469
N6	C12	1.337560
N6	H29	1.010097
N6	C16	1.449683
N7	C20	1.151070
C8	C10	1.496003
C8	C9	1.371723
C9	C13	1.457531
C10	H22	1.091419
C10	C15	1.526511
C10	H23	1.089583
C11	H24	1.092839
C11	C20	1.469793
C11	C14	1.502927
C14	C17	1.360967
C15	H27	1.091116
C15	H26	1.089652
C15	H28	1.089753
C16	C18	1.519194
C16	H31	1.088359
C16	H30	1.092734
C17	H32	1.081244
C17	C19	1.420994
C18	H33	1.090091
C18	H35	1.090123
C18	H34	1.090513
C19	H36	1.080259
C19	C21	1.359915
C21	H37	1.079619

Solvation input


CPCM Dielectric	-0.04466980Eh
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	-1633.84974109	Eh
Nuclear Repulsion	1890.14252190	Eh
Electronic Energy	-3523.99226299	Eh
One Electron Energy	-5993.96634223	Eh
Two Electron Energy	2469.97407924	Eh
Potential Energy	-3262.70599157	Eh
Kinetic Energy	1628.85625048	Eh
Virial Ratio	2.00306564
Dispersion correction	-0.017341692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.24285	15.73836	-1.50448
y	2.18393	-3.04572	-0.86179
z	7.67704	-5.89154	1.78550
μ [Debye]			6.32604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.84974109	Eh
Final Single Point Energy	-1633.86708278
CPCM Dielectric	-0.0446698	Eh
Nuclear Repulsion	1890.1425219	Eh
Dispersion correction	-0.017341692	Eh

Report data

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