ethaboxam_CONF257_gas

Title:	ethaboxam_CONF257_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397080
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_CONF257_gas
S	-2.602227	0.269805	-1.244737
S	3.179659	-1.710155	1.081458
O	0.093752	-0.358890	-2.124617
N	1.235231	0.239460	-0.265927
N	-2.847031	0.506234	1.308145
N	-4.859528	0.674560	0.148943
N	3.297461	2.396446	-1.944223
C	-1.525603	0.338880	1.072151
C	-1.175447	0.212180	-0.250491
C	-0.595512	0.288427	2.251642
C	2.518685	0.119952	-0.905466
C	-3.529832	0.504519	0.193412
C	0.077120	0.005454	-0.965953
C	3.553543	-0.371222	0.066963
C	-1.282072	-0.094221	3.555464
C	-5.643268	0.563221	-1.057487
C	4.826638	0.064049	0.266173
C	-7.092205	0.922253	-0.793120
C	5.513143	-0.694203	1.252186
C	2.954138	1.393809	-1.500757
C	4.745120	-1.685174	1.774664
H	0.212945	-0.417520	2.050574
H	-0.123986	1.270839	2.376555
H	2.401890	-0.592177	-1.727993
H	1.202267	0.797592	0.571082
H	-0.550837	-0.131270	4.362351
H	-1.750652	-1.074349	3.481029
H	-2.054555	0.621750	3.825192
H	-5.323308	0.705650	1.041765
H	-5.233269	1.238503	-1.815172
H	-5.577759	-0.450769	-1.469423
H	5.260544	0.898080	-0.266882
H	-7.671422	0.840811	-1.710942
H	-7.543588	0.251273	-0.060940
H	-7.186124	1.944718	-0.427889
H	6.530547	-0.502830	1.558368
H	5.012739	-2.396487	2.539578

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	1.727372
S1	C9	1.739985
S2	C14	1.720968
S2	C21	1.712258
O3	C13	1.214712
N4	C13	1.373323
N4	H25	1.006569
N4	C11	1.438939
N5	C12	1.307230
N5	C8	1.352728
N6	H29	1.006573
N6	C16	1.442955
N6	C12	1.341262
N7	C20	1.148831
C8	C10	1.502935
C8	C9	1.374061
C9	C13	1.457239
C10	C15	1.522411
C10	H23	1.096847
C10	H22	1.091967
C11	C20	1.471972
C11	H24	1.094221
C11	C14	1.502598
C14	C17	1.360116
C15	H26	1.089561
C15	H27	1.088925
C15	H28	1.087243
C16	H30	1.094619
C16	C18	1.515986
C16	H31	1.096430
C17	H32	1.080754
C17	C19	1.420724
C18	H35	1.089793
C18	H33	1.088358
C18	H34	1.090893
C19	H36	1.079575
C19	C21	1.358258
C21	H37	1.078276

Total SCF energy

	Value	Units
Total Energy	-1633.82841152	Eh
Nuclear Repulsion	1867.94789766	Eh
Electronic Energy	-3501.77630919	Eh
One Electron Energy	-5949.56190219	Eh
Two Electron Energy	2447.78559300	Eh
Potential Energy	-3262.76240993	Eh
Kinetic Energy	1628.93399840	Eh
Virial Ratio	2.00300467
Dispersion correction	-0.016063190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.72253	19.35790	-1.36464
y	1.78080	-2.41566	-0.63486
z	12.27696	-10.66731	1.60965
μ [Debye]			5.60134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82841152	Eh
Final Single Point Energy	-1633.84447471
Nuclear Repulsion	1867.94789766	Eh
Dispersion correction	-0.016063190	Eh

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