ethaboxam_CONF130_gas

Title:	ethaboxam_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397103
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_CONF130_gas
S	-2.295084	-0.155266	1.359404
S	4.054017	0.724070	-1.128553
O	0.377865	-1.135826	1.702934
N	1.113940	-1.103350	-0.436276
N	-3.088847	0.028290	-1.084770
N	-4.733391	0.561781	0.468144
N	3.614076	-2.892634	-1.803570
C	-1.802167	-0.391936	-1.136029
C	-1.179328	-0.539219	0.077925
C	-1.220392	-0.629245	-2.495951
C	2.480942	-1.338119	-0.030525
C	-3.484502	0.187594	0.150645
C	0.147809	-0.944307	0.522433
C	3.260875	-0.070502	0.173999
C	-0.588560	0.632019	-3.087208
C	-5.185249	0.864146	1.804943
C	3.334372	0.660049	1.321259
C	-4.789610	2.250545	2.294878
C	4.045157	1.875183	1.146817
C	3.121835	-2.216361	-1.016074
C	4.487222	2.041771	-0.128991
H	-0.504557	-1.452921	-2.474743
H	-2.034784	-0.953768	-3.144491
H	2.446764	-1.874100	0.920615
H	0.991322	-0.647637	-1.324949
H	-0.208965	0.440914	-4.090500
H	0.241802	1.007565	-2.484998
H	-1.323264	1.433650	-3.151035
H	-5.318799	0.793670	-0.316638
H	-6.270066	0.756270	1.814420
H	-4.805354	0.096693	2.485410
H	2.880085	0.342794	2.248876
H	-5.214761	3.027589	1.659855
H	-5.151746	2.411621	3.310463
H	-3.707199	2.376374	2.304025
H	4.222921	2.590157	1.936304
H	5.061867	2.861866	-0.528970

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	1.741987
S1	C12	1.730135
S2	C21	1.709715
S2	C14	1.719611
O3	C13	1.217862
N4	C11	1.445145
N4	H25	1.006205
N4	C13	1.370338
N5	C8	1.354534
N5	C12	1.306970
N6	C12	1.341844
N6	C16	1.443133
N6	H29	1.006160
N7	C20	1.148824
C8	C9	1.372336
C8	C10	1.498054
C9	C13	1.457044
C10	H22	1.091472
C10	C15	1.529570
C10	H23	1.090483
C11	H24	1.092296
C11	C14	1.502324
C11	C20	1.467433
C14	C17	1.362098
C15	H28	1.089255
C15	H27	1.092334
C15	H26	1.089591
C16	H30	1.090209
C16	C18	1.522718
C16	H31	1.093773
C17	H32	1.080509
C17	C19	1.418519
C18	H35	1.089739
C18	H34	1.090184
C18	H33	1.089865
C19	C21	1.360463
C19	H36	1.079851
C21	H37	1.078312

Total SCF energy

	Value	Units
Total Energy	-1633.82772217	Eh
Nuclear Repulsion	1898.48086527	Eh
Electronic Energy	-3532.30858744	Eh
One Electron Energy	-6010.62165081	Eh
Two Electron Energy	2478.31306336	Eh
Potential Energy	-3262.76249431	Eh
Kinetic Energy	1628.93477214	Eh
Virial Ratio	2.00300377
Dispersion correction	-0.017218231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.08995	17.36527	-1.72468
y	12.60960	-10.68571	1.92389
z	-0.26569	0.65872	0.39303
μ [Debye]			6.64297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82772217	Eh
Final Single Point Energy	-1633.84494041
Nuclear Repulsion	1898.48086527	Eh
Dispersion correction	-0.017218231	Eh

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