ethaboxam_CONF233_gas

Title:	ethaboxam_CONF233_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/274604
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16N4OS2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

37
ethaboxam_CONF233_gas
S	-2.769971	0.464365	1.117356
S	4.936388	-0.559990	-0.104968
O	-0.045952	0.479224	1.989034
N	0.979042	-0.442068	0.197487
N	-3.125638	-0.069877	-1.376152
N	-5.097509	0.398790	-0.238297
N	2.841908	-2.945930	1.557427
C	-1.795520	-0.191551	-1.149852
C	-1.391112	0.039784	0.140766
C	-0.950743	-0.585337	-2.322328
C	2.269839	-0.494778	0.824832
C	-3.763230	0.255041	-0.282724
C	-0.118016	0.046801	0.854748
C	3.337710	0.065508	-0.080290
C	-0.842248	-2.103942	-2.464956
C	-5.824501	0.922599	0.893667
C	3.210889	1.138380	-0.910948
C	-5.763228	2.438737	1.025493
C	4.422536	1.457456	-1.576151
C	2.594086	-1.868869	1.243895
C	5.439500	0.622472	-1.231927
H	-1.425024	-0.176992	-3.215254
H	0.037886	-0.124208	-2.271237
H	2.203307	0.106639	1.737263
H	0.872883	-0.948660	-0.664157
H	-1.831791	-2.547085	-2.566838
H	-0.369736	-2.568927	-1.597797
H	-0.259550	-2.371296	-3.345989
H	-5.555814	0.345312	-1.132840
H	-6.859291	0.593565	0.796259
H	-5.446663	0.445385	1.802186
H	2.286190	1.682757	-1.038719
H	-6.323464	2.766012	1.901463
H	-4.737168	2.788123	1.138098
H	-6.192455	2.927373	0.150960
H	4.529842	2.271289	-2.277949
H	6.457198	0.635001	-1.588195

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	1.742197
S1	C12	1.729336
S2	C14	1.716866
S2	C21	1.709203
O3	C13	1.216054
N4	C11	1.436140
N4	C13	1.369132
N4	H25	1.005155
N5	C8	1.354707
N5	C12	1.306782
N6	C16	1.443688
N6	C12	1.342735
N6	H29	1.006534
N7	C20	1.148816
C8	C10	1.497804
C8	C9	1.372136
C9	C13	1.459655
C10	C15	1.529142
C10	H23	1.092079
C10	H22	1.090415
C11	C14	1.507818
C11	C20	1.472710
C11	H24	1.094833
C14	C17	1.362766
C15	H27	1.091533
C15	H28	1.089603
C15	H26	1.089014
C16	C18	1.523091
C16	H31	1.093573
C16	H30	1.090203
C17	C19	1.418588
C17	H32	1.080620
C18	H33	1.090090
C18	H35	1.089866
C18	H34	1.089747
C19	C21	1.360112
C19	H36	1.079981
C21	H37	1.078329

Total SCF energy

	Value	Units
Total Energy	-1633.82641964	Eh
Nuclear Repulsion	1872.98738111	Eh
Electronic Energy	-3506.81380075	Eh
One Electron Energy	-5959.52339667	Eh
Two Electron Energy	2452.70959592	Eh
Potential Energy	-3262.75384357	Eh
Kinetic Energy	1628.92742393	Eh
Virial Ratio	2.00300750
Dispersion correction	-0.016775477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.03119	19.60718	-1.42401
y	5.99283	-4.73796	1.25488
z	-11.11488	9.54887	-1.56601
μ [Debye]			6.25453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82641964	Eh
Nuclear Repulsion	1872.98738111	Eh
Dispersion correction	-0.016775477	Eh

Report data

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