ethaboxam_CONF205_water

Title:	ethaboxam_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396957
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_CONF205_water
S	-2.671928	-0.926977	-1.227454
S	3.754857	-1.210369	1.723412
O	0.030934	-1.735904	-1.596626
N	1.134316	-0.225101	-0.351096
N	-3.043928	1.056847	0.368555
N	-5.012924	0.191014	-0.545945
N	3.099885	-0.109872	-3.133534
C	-1.702585	0.864152	0.319586
C	-1.283648	-0.161695	-0.493174
C	-0.855071	1.807976	1.113418
C	2.421388	-0.781609	-0.692579
C	-3.686621	0.199442	-0.388516
C	-0.006376	-0.753040	-0.855863
C	3.467921	-0.324589	0.278190
C	-0.403327	3.007580	0.279963
C	-5.900285	0.974883	0.295587
C	4.234893	0.800331	0.225311
C	-6.105739	0.386638	1.680020
C	5.068840	0.944328	1.365206
C	2.809250	-0.410899	-2.061827
C	4.911544	-0.070674	2.257840
H	-1.450433	2.160520	1.955624
H	0.004150	1.299854	1.553039
H	2.353474	-1.872675	-0.681597
H	1.143516	0.677482	0.097136
H	0.186589	3.691950	0.888802
H	-1.259959	3.557832	-0.108497
H	0.209034	2.704540	-0.570280
H	-5.428869	-0.582812	-1.040593
H	-5.511789	1.989419	0.363931
H	-6.851800	1.039171	-0.229286
H	4.211809	1.502295	-0.597463
H	-6.788277	1.015215	2.252655
H	-6.539233	-0.612278	1.624457
H	-5.168785	0.322036	2.232605
H	5.756299	1.764523	1.510542
H	5.420301	-0.213216	3.199229

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	1.732697
S1	C9	1.747039
S2	C21	1.709515
S2	C14	1.719187
O3	C13	1.231318
N4	C13	1.354506
N4	C11	1.443214
N4	H25	1.007796
N5	C12	1.312004
N5	C8	1.355998
N6	C16	1.452596
N6	C12	1.335640
N6	H29	1.008213
N7	C20	1.150496
C8	C9	1.374209
C8	C10	1.496413
C9	C13	1.453498
C10	H22	1.089979
C10	C15	1.528977
C10	H23	1.090741
C11	H24	1.093233
C11	C20	1.470613
C11	C14	1.498830
C14	C17	1.362530
C15	H27	1.089723
C15	H26	1.089517
C15	H28	1.090749
C16	H30	1.088523
C16	H31	1.088580
C16	C18	1.518189
C17	H32	1.081778
C17	C19	1.419705
C18	H35	1.089682
C18	H34	1.090338
C18	H33	1.090357
C19	C21	1.360796
C19	H36	1.080020
C21	H37	1.079521

Solvation input


CPCM Dielectric	-0.04633382Eh
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	-1633.85170521	Eh
Nuclear Repulsion	1872.76289174	Eh
Electronic Energy	-3506.61459695	Eh
One Electron Energy	-5959.44845125	Eh
Two Electron Energy	2452.83385430	Eh
Potential Energy	-3262.71707474	Eh
Kinetic Energy	1628.86536952	Eh
Virial Ratio	2.00306123
Dispersion correction	-0.016963624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.42891	17.09021	-1.33870
y	16.73914	-15.28872	1.45042
z	12.01884	-9.00886	3.00998
μ [Debye]			9.14899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85170521	Eh
Final Single Point Energy	-1633.86866883
CPCM Dielectric	-0.04633382	Eh
Nuclear Repulsion	1872.76289174	Eh
Dispersion correction	-0.016963624	Eh

Report data

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