ethaboxam_CONF184_gas

Title:	ethaboxam_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397099
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_CONF184_gas
S	-2.513676	-0.119638	-1.328739
S	3.907835	-0.082158	1.487522
O	0.282523	-0.622489	-2.086323
N	1.258644	0.592414	-0.449218
N	-2.800320	0.386297	1.180588
N	-4.812263	0.145527	0.031015
N	3.761855	2.728602	-1.238927
C	-1.464533	0.361759	0.948158
C	-1.095866	0.132291	-0.352582
C	-0.566386	0.565011	2.130292
C	2.593745	0.404065	-0.953581
C	-3.471730	0.163262	0.083733
C	0.185969	-0.015156	-1.037549
C	3.423554	-0.515489	-0.105228
C	-0.369405	2.042787	2.467347
C	-5.565391	-0.214045	-1.145942
C	3.831446	-1.773507	-0.422275
C	-7.054585	-0.150470	-0.868548
C	4.544620	-2.399626	0.633691
C	3.249666	1.706494	-1.124281
C	4.656473	-1.602323	1.728774
H	-1.036248	0.069158	2.980790
H	0.393877	0.068485	1.982058
H	2.495302	-0.049741	-1.943784
H	1.126580	1.197592	0.342215
H	0.116055	2.594071	1.658923
H	0.244153	2.158137	3.360362
H	-1.328403	2.525159	2.650998
H	-5.282898	0.228650	0.916817
H	-5.314185	0.470207	-1.962978
H	-5.292724	-1.221375	-1.482545
H	3.621192	-2.238324	-1.375136
H	-7.359284	0.851815	-0.567136
H	-7.614311	-0.413350	-1.764176
H	-7.343732	-0.850251	-0.083460
H	4.956801	-3.395987	0.577672
H	5.150715	-1.823523	2.661193

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	1.730022
S1	C9	1.739694
S2	C21	1.711597
S2	C14	1.720220
O3	C13	1.215773
N4	H25	1.005011
N4	C11	1.439567
N4	C13	1.365982
N5	C12	1.305231
N5	C8	1.356080
N6	C12	1.341686
N6	C16	1.442817
N6	H29	1.006505
N7	C20	1.148993
C8	C10	1.498473
C8	C9	1.371312
C9	C13	1.460829
C10	C15	1.528473
C10	H22	1.090865
C10	H23	1.091154
C11	H24	1.093679
C11	C20	1.468228
C11	C14	1.501288
C14	C17	1.359965
C15	H26	1.092307
C15	H28	1.089076
C15	H27	1.089603
C16	C18	1.516142
C16	H31	1.096523
C16	H30	1.094921
C17	H32	1.080836
C17	C19	1.419756
C18	H35	1.090717
C18	H34	1.088370
C18	H33	1.090076
C19	H36	1.079707
C19	C21	1.359195
C21	H37	1.078244

Total SCF energy

	Value	Units
Total Energy	-1633.82742302	Eh
Nuclear Repulsion	1877.78197899	Eh
Electronic Energy	-3511.60940201	Eh
One Electron Energy	-5969.15423225	Eh
Two Electron Energy	2457.54483023	Eh
Potential Energy	-3262.76434277	Eh
Kinetic Energy	1628.93691975	Eh
Virial Ratio	2.00300227
Dispersion correction	-0.016669435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.30113	20.58073	-1.72041
y	-0.85846	-0.20839	-1.06685
z	7.56911	-6.45902	1.11009
μ [Debye]			5.86834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82742302	Eh
Final Single Point Energy	-1633.84409246
Nuclear Repulsion	1877.78197899	Eh
Dispersion correction	-0.016669435	Eh

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