ethaboxam_CONF159_gas

Title:	ethaboxam_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397101
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_CONF159_gas
S	-2.355411	0.367138	1.074244
S	2.898705	1.030763	1.338230
O	0.241836	-0.799728	1.564619
N	1.010362	-0.952148	-0.553908
N	-3.135684	0.250913	-1.377121
N	-4.716150	1.176821	0.054840
N	3.377322	-2.971168	-1.818038
C	-1.874477	-0.243370	-1.359014
C	-1.261634	-0.250761	-0.131535
C	-1.306034	-0.704639	-2.665182
C	2.337845	-1.297835	-0.098687
C	-3.516593	0.619931	-0.183441
C	0.035077	-0.683954	0.370004
C	3.235177	-0.105585	0.089242
C	-0.659207	0.440304	-3.445070
C	-5.264539	1.389627	1.373636
C	4.326350	0.261875	-0.638198
C	-5.832811	0.133814	2.020812
C	4.900142	1.478450	-0.184538
C	2.927761	-2.241991	-1.052622
C	4.227978	2.003097	0.873838
H	-0.600616	-1.523285	-2.516240
H	-2.129274	-1.112451	-3.252710
H	2.220757	-1.824780	0.852268
H	0.951158	-0.525308	-1.463852
H	-0.282364	0.091106	-4.405846
H	0.175935	0.891164	-2.904360
H	-1.382429	1.232824	-3.631917
H	-5.342448	1.165852	-0.733611
H	-4.488036	1.827634	2.006422
H	-6.037860	2.153160	1.285887
H	4.714130	-0.318301	-1.463942
H	-6.647439	-0.279971	1.426440
H	-5.070766	-0.637195	2.132675
H	-6.224224	0.360950	3.012466
H	5.771497	1.936647	-0.628006
H	4.448329	2.913380	1.408714

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	1.730324
S1	C9	1.741278
S2	C14	1.721764
S2	C21	1.711158
O3	C13	1.217891
N4	C13	1.369935
N4	C11	1.445315
N4	H25	1.006825
N5	C8	1.354728
N5	C12	1.306192
N6	C16	1.444036
N6	H29	1.006988
N6	C12	1.343816
N7	C20	1.148767
C8	C9	1.371982
C8	C10	1.497321
C9	C13	1.456248
C10	H22	1.090862
C10	H23	1.090515
C10	C15	1.528890
C11	C14	1.503989
C11	H24	1.093479
C11	C20	1.466091
C14	C17	1.361930
C15	H28	1.089059
C15	H27	1.092293
C15	H26	1.089514
C16	H30	1.093264
C16	H31	1.090279
C16	C18	1.522773
C17	C19	1.419542
C17	H32	1.081125
C18	H34	1.089808
C18	H35	1.090033
C18	H33	1.090007
C19	C21	1.359124
C19	H36	1.079754
C21	H37	1.078546

Total SCF energy

	Value	Units
Total Energy	-1633.82865684	Eh
Nuclear Repulsion	1901.92974203	Eh
Electronic Energy	-3535.75839887	Eh
One Electron Energy	-6017.61333683	Eh
Two Electron Energy	2481.85493796	Eh
Potential Energy	-3262.76411515	Eh
Kinetic Energy	1628.93545830	Eh
Virial Ratio	2.00300392
Dispersion correction	-0.016940439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.78786	16.21714	-1.57072
y	5.28155	-3.67830	1.60325
z	-7.51728	7.50440	-0.01288
μ [Debye]			5.70504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82865684	Eh
Final Single Point Energy	-1633.84559728
Nuclear Repulsion	1901.92974203	Eh
Dispersion correction	-0.016940439	Eh

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