ethaboxam_CONF157_water

Title:	ethaboxam_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396974
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_CONF157_water
S	-2.143397	-1.424037	0.802216
S	3.605223	1.206228	0.718159
O	0.534406	-2.008576	0.084246
N	1.138051	-0.144806	-1.025661
N	-3.066277	0.838421	-0.004885
N	-4.590531	-0.423720	1.241727
N	3.633629	0.530315	-3.208015
C	-1.784635	0.778986	-0.444975
C	-1.098973	-0.365115	-0.113729
C	-1.269021	1.969826	-1.189288
C	2.503030	-0.602966	-1.140825
C	-3.399298	-0.237941	0.667875
C	0.238164	-0.891027	-0.336968
C	3.351296	-0.372352	0.076260
C	-0.605773	2.983316	-0.256332
C	-5.728295	0.442642	0.987608
C	4.014864	-1.314498	0.798802
C	-6.404520	0.188140	-0.347405
C	4.742005	-0.757774	1.884955
C	3.118051	0.034151	-2.307225
C	4.611721	0.593618	1.960280
H	-0.584633	1.676551	-1.985991
H	-2.115136	2.442404	-1.688526
H	2.501577	-1.677583	-1.341266
H	0.964157	0.834270	-1.193542
H	-0.251785	3.844352	-0.822919
H	0.249793	2.554750	0.268146
H	-1.309087	3.343075	0.494526
H	-4.792717	-1.328090	1.638920
H	-6.432691	0.277767	1.801082
H	-5.403041	1.479082	1.061366
H	3.988192	-2.368495	0.559829
H	-5.722562	0.353322	-1.181158
H	-6.781640	-0.832804	-0.411198
H	-7.250917	0.864646	-0.469226
H	5.333628	-1.338083	2.577432
H	5.049335	1.265035	2.683638

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	1.732674
S1	C9	1.746738
S2	C21	1.712073
S2	C14	1.722913
O3	C13	1.230486
N4	H25	1.008471
N4	C11	1.444417
N4	C13	1.356813
N5	C8	1.356399
N5	C12	1.312274
N6	C16	1.452469
N6	C12	1.335236
N6	H29	1.008229
N7	C20	1.150401
C8	C10	1.495981
C8	C9	1.374345
C9	C13	1.454082
C10	H22	1.090474
C10	C15	1.528878
C10	H23	1.090174
C11	C14	1.501344
C11	H24	1.093152
C11	C20	1.464465
C14	C17	1.360158
C15	H28	1.089892
C15	H27	1.091210
C15	H26	1.089822
C16	H31	1.088778
C16	H30	1.088622
C16	C18	1.517996
C17	C19	1.420705
C17	H32	1.081078
C18	H33	1.089723
C18	H34	1.090237
C18	H35	1.090362
C19	H36	1.079954
C19	C21	1.359746
C21	H37	1.079608

Solvation input


CPCM Dielectric	-0.04436777Eh
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	-1633.84993420	Eh
Nuclear Repulsion	1891.61174055	Eh
Electronic Energy	-3525.46167476	Eh
One Electron Energy	-5997.46379373	Eh
Two Electron Energy	2472.00211897	Eh
Potential Energy	-3262.71556865	Eh
Kinetic Energy	1628.86563444	Eh
Virial Ratio	2.00305998
Dispersion correction	-0.017285542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.13737	20.09937	-2.03800
y	10.05950	-9.54415	0.51535
z	1.20095	0.35299	1.55394
μ [Debye]			6.64464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8499342	Eh
Final Single Point Energy	-1633.86721974
CPCM Dielectric	-0.04436777	Eh
Nuclear Repulsion	1891.61174055	Eh
Dispersion correction	-0.017285542	Eh

Report data

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