ethaboxam_CONF242_gas

Title:	ethaboxam_CONF242_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/274597
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16N4OS2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

37
ethaboxam_CONF242_gas
S	-1.981664	-1.747167	0.309260
S	4.155957	1.196140	0.740452
O	0.687302	-2.030557	-0.759487
N	1.265993	0.148919	-0.963073
N	-2.910194	0.652656	0.258814
N	-4.418281	-0.911002	1.094380
N	3.607529	1.534539	-2.938911
C	-1.642250	0.731751	-0.209170
C	-0.957358	-0.456993	-0.254456
C	-1.125185	2.076104	-0.639624
C	2.652335	-0.178297	-1.207499
C	-3.226009	-0.574290	0.576074
C	0.380080	-0.855812	-0.671163
C	3.477145	-0.223904	0.047056
C	-2.205559	3.134912	-0.800667
C	-5.481406	0.057687	1.269649
C	3.679099	-1.311161	0.841539
C	-6.218500	0.401223	-0.015433
C	4.396031	-0.994620	2.023876
C	3.194051	0.773548	-2.184062
C	4.713091	0.325812	2.103014
H	-0.396304	2.431927	0.099127
H	-0.581956	1.968477	-1.581610
H	2.673694	-1.170694	-1.663551
H	1.091131	1.067123	-0.589834
H	-2.732336	3.314806	0.133504
H	-2.943541	2.837027	-1.543674
H	-1.756639	4.072416	-1.127344
H	-4.634222	-1.884540	1.208634
H	-6.170515	-0.354820	2.007447
H	-5.051384	0.958922	1.706392
H	3.310270	-2.295820	0.593009
H	-7.020418	1.111385	0.188291
H	-5.541745	0.855713	-0.737068
H	-6.663861	-0.484276	-0.469458
H	4.666227	-1.717897	2.778681
H	5.264203	0.828997	2.881296

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	1.741128
S1	C12	1.730672
S2	C14	1.719915
S2	C21	1.710101
O3	C13	1.217461
N4	C11	1.445254
N4	C13	1.370962
N4	H25	1.006470
N5	C8	1.353864
N5	C12	1.306059
N6	C16	1.448900
N6	C12	1.342955
N6	H29	1.003723
N7	C20	1.148855
C8	C10	1.503307
C8	C9	1.372676
C9	C13	1.456517
C10	C15	1.521255
C10	H22	1.097101
C10	H23	1.092712
C11	C14	1.502098
C11	C20	1.467358
C11	H24	1.092379
C14	C17	1.361659
C15	H28	1.089569
C15	H27	1.088766
C15	H26	1.087443
C16	C18	1.520776
C16	H30	1.090587
C16	H31	1.089903
C17	C19	1.418489
C17	H32	1.080442
C18	H33	1.090370
C18	H35	1.090226
C18	H34	1.088722
C19	C21	1.360269
C19	H36	1.079753
C21	H37	1.078259

Total SCF energy

	Value	Units
Total Energy	-1633.82680526	Eh
Nuclear Repulsion	1881.68913588	Eh
Electronic Energy	-3515.51594113	Eh
One Electron Energy	-5977.22024930	Eh
Two Electron Energy	2461.70430817	Eh
Potential Energy	-3262.76916475	Eh
Kinetic Energy	1628.94235950	Eh
Virial Ratio	2.00299854
Dispersion correction	-0.016827693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.75287	25.04460	-1.70827
y	10.05461	-10.20666	-0.15205
z	3.57516	-1.84389	1.73126
μ [Debye]			6.19417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82680526	Eh
Nuclear Repulsion	1881.68913588	Eh
Dispersion correction	-0.016827693	Eh

Report data

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