ethaboxam_CONF7_gas

Title:	ethaboxam_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397070
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_CONF7_gas
S	-1.647740	0.796294	0.003786
S	2.918992	0.800370	1.793460
O	0.504427	-2.499760	-0.129565
N	1.119740	-0.345121	-0.423518
N	-3.514008	-0.958345	-0.203054
N	-4.308975	1.219919	-0.001379
N	3.265597	-0.796911	-3.041716
C	-2.346056	-1.644219	-0.280559
C	-1.206324	-0.883702	-0.198441
C	-2.418888	-3.130027	-0.423855
C	2.517521	-0.665789	-0.534673
C	-3.315905	0.320197	-0.069246
C	0.178494	-1.336121	-0.252950
C	3.369445	0.329265	0.202239
C	-2.437220	-3.823561	0.937369
C	-4.130652	2.629272	0.251996
C	4.535010	0.917327	-0.181711
C	-3.913223	2.976584	1.718619
C	5.077070	1.758451	0.826415
C	2.940353	-0.749988	-1.940932
C	4.309016	1.787221	1.947012
H	-3.336083	-3.361598	-0.967290
H	-1.580139	-3.500359	-1.009224
H	2.645108	-1.664225	-0.104387
H	0.842984	0.563076	-0.762512
H	-2.551769	-4.900247	0.813073
H	-3.264383	-3.467351	1.551326
H	-1.506340	-3.645465	1.472780
H	-5.233335	0.823569	0.037597
H	-3.294843	2.990511	-0.354104
H	-5.014113	3.141834	-0.129024
H	4.991840	0.760103	-1.148635
H	-4.768145	2.677050	2.324306
H	-3.027519	2.484425	2.119595
H	-3.778933	4.051896	1.836782
H	5.993125	2.319003	0.714772
H	4.480069	2.348271	2.851945

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	1.736311
S1	C9	1.748751
S2	C14	1.719544
S2	C21	1.711613
O3	C13	1.214707
N4	C13	1.377359
N4	C11	1.438393
N4	H25	1.008133
N5	C12	1.300699
N5	C8	1.356666
N6	H29	1.006506
N6	C16	1.443009
N6	C12	1.341750
N7	C20	1.148787
C8	C10	1.494478
C8	C9	1.372632
C9	C13	1.457867
C10	H23	1.087797
C10	H22	1.090960
C10	C15	1.527827
C11	C14	1.502979
C11	C20	1.470864
C11	H24	1.094668
C14	C17	1.360800
C15	H27	1.089967
C15	H26	1.089873
C15	H28	1.088541
C16	C18	1.522788
C16	H30	1.093813
C16	H31	1.090137
C17	C19	1.420435
C17	H32	1.080905
C18	H35	1.090088
C18	H33	1.089711
C18	H34	1.089713
C19	C21	1.358850
C19	H36	1.079740
C21	H37	1.078397

Total SCF energy

	Value	Units
Total Energy	-1633.82945304	Eh
Nuclear Repulsion	1886.48927995	Eh
Electronic Energy	-3520.31873298	Eh
One Electron Energy	-5986.66187301	Eh
Two Electron Energy	2466.34314002	Eh
Potential Energy	-3262.75536634	Eh
Kinetic Energy	1628.92591331	Eh
Virial Ratio	2.00301029
Dispersion correction	-0.016334009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.25165	16.98909	-1.26256
y	2.26035	-0.07091	2.18944
z	6.84671	-5.52732	1.31939
μ [Debye]			7.24680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82945304	Eh
Final Single Point Energy	-1633.84578705
Nuclear Repulsion	1886.48927995	Eh
Dispersion correction	-0.016334009	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License