ethaboxam_CONF214_gas

Title:	ethaboxam_CONF214_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397090
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_CONF214_gas
S	-2.280724	-0.896137	1.377398
S	2.969927	0.518550	1.581171
O	0.419443	-1.863129	1.081687
N	1.052408	-0.719730	-0.762031
N	-3.206481	0.368912	-0.664532
N	-4.763390	0.089273	1.048076
N	3.366015	-1.807513	-2.961028
C	-1.920430	0.056802	-0.963673
C	-1.231489	-0.607573	0.017218
C	-1.411774	0.488742	-2.304028
C	2.436004	-1.103182	-0.620298
C	-3.534748	-0.062577	0.522782
C	0.126734	-1.119023	0.164483
C	3.285083	-0.013653	-0.024653
C	-0.877363	1.921418	-2.284441
C	-5.774512	0.897513	0.396789
C	4.308184	0.685210	-0.589300
C	-5.569125	2.394383	0.573762
C	4.844017	1.667999	0.284357
C	2.963619	-1.506532	-1.928095
C	4.213110	1.690828	1.487775
H	-0.657765	-0.206207	-2.676770
H	-2.247010	0.431951	-3.002863
H	2.453965	-1.984413	0.027676
H	0.873385	0.097652	-1.320521
H	-0.050899	2.047993	-1.581809
H	-1.659857	2.616734	-1.983517
H	-0.523086	2.217959	-3.271195
H	-4.891202	-0.129657	2.020070
H	-5.778304	0.641803	-0.662117
H	-6.739996	0.591332	0.801188
H	4.671599	0.504945	-1.591388
H	-5.578539	2.678251	1.626588
H	-4.619504	2.706081	0.141541
H	-6.364263	2.947358	0.072946
H	5.660611	2.324640	0.024084
H	4.418149	2.333553	2.329175

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	1.741911
S1	C12	1.731406
S2	C21	1.711275
S2	C14	1.720824
O3	C13	1.216814
N4	C11	1.442727
N4	H25	1.006019
N4	C13	1.369210
N5	C8	1.356770
N5	C12	1.305242
N6	C12	1.344825
N6	H29	1.004509
N6	C16	1.449067
N7	C20	1.148679
C8	C9	1.370467
C8	C10	1.497282
C9	C13	1.458780
C10	H22	1.091064
C10	H23	1.090511
C10	C15	1.529228
C11	H24	1.093966
C11	C14	1.504261
C11	C20	1.466766
C14	C17	1.361606
C15	H27	1.089182
C15	H28	1.089556
C15	H26	1.092134
C16	H31	1.090617
C16	C18	1.521224
C16	H30	1.089350
C17	H32	1.081086
C17	C19	1.419953
C18	H34	1.088922
C18	H33	1.090464
C18	H35	1.090341
C19	C21	1.358963
C19	H36	1.079697
C21	H37	1.078467

Total SCF energy

	Value	Units
Total Energy	-1633.82828387	Eh
Nuclear Repulsion	1897.11413771	Eh
Electronic Energy	-3530.94242158	Eh
One Electron Energy	-6007.94823067	Eh
Two Electron Energy	2477.00580909	Eh
Potential Energy	-3262.76647757	Eh
Kinetic Energy	1628.93819370	Eh
Virial Ratio	2.00300201
Dispersion correction	-0.017163761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.83798	17.40568	-1.43230
y	17.91978	-16.13716	1.78262
z	-8.24799	9.00654	0.75855
μ [Debye]			6.12390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82828387	Eh
Final Single Point Energy	-1633.84544763
Nuclear Repulsion	1897.11413771	Eh
Dispersion correction	-0.017163761	Eh

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