ethaboxam_CONF26_gas

Title:	ethaboxam_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397079
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_CONF26_gas
S	-1.507663	1.063058	-0.696091
S	3.148945	0.008092	1.919839
O	0.402020	-2.350931	-0.205137
N	1.225528	-0.271435	-0.503442
N	-3.394433	-0.394969	0.258778
N	-4.090356	1.743687	-0.359968
N	3.325365	-0.312171	-3.179966
C	-2.279547	-1.171125	0.269102
C	-1.137420	-0.572225	-0.197518
C	-2.414177	-2.575546	0.761501
C	2.576483	-0.720242	-0.703541
C	-3.154334	0.792394	-0.212150
C	0.195739	-1.157000	-0.300923
C	3.538723	-0.061554	0.245327
C	-2.738269	-3.541585	-0.377251
C	-5.447878	1.555250	0.113667
C	4.758881	0.485783	-0.005845
C	-5.600561	1.722141	1.617522
C	5.392029	0.966700	1.171286
C	3.001971	-0.496305	-2.093094
C	4.635721	0.774308	2.283644
H	-1.501930	-2.895645	1.260021
H	-3.221049	-2.588176	1.495765
H	2.570151	-1.802627	-0.537374
H	1.070855	0.723627	-0.494895
H	-2.876877	-4.550761	0.010310
H	-1.926389	-3.569523	-1.101242
H	-3.653529	-3.251219	-0.892815
H	-3.794970	2.673409	-0.598102
H	-6.073844	2.271862	-0.419086
H	-5.775082	0.560815	-0.188112
H	5.193262	0.545442	-0.993888
H	-5.293568	2.716353	1.943556
H	-6.642100	1.583055	1.908330
H	-5.002366	0.984083	2.149271
H	6.362495	1.439956	1.182621
H	4.869523	1.052004	3.299074

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	1.749230
S1	C12	1.737522
S2	C14	1.720688
S2	C21	1.711708
O3	C13	1.215400
N4	C13	1.373210
N4	C11	1.437549
N4	H25	1.007048
N5	C12	1.299712
N5	C8	1.358490
N6	C12	1.342738
N6	H29	1.004163
N6	C16	1.450071
N7	C20	1.148817
C8	C10	1.494316
C8	C9	1.371448
C9	C13	1.459441
C10	H23	1.091030
C10	C15	1.528078
C10	H22	1.087741
C11	C14	1.503372
C11	C20	1.470390
C11	H24	1.095084
C14	C17	1.360680
C15	H26	1.089886
C15	H27	1.088160
C15	H28	1.089871
C16	C18	1.520771
C16	H30	1.090501
C16	H31	1.089511
C17	H32	1.080960
C17	C19	1.420491
C18	H33	1.090413
C18	H34	1.090283
C18	H35	1.088726
C19	H36	1.079770
C19	C21	1.358807
C21	H37	1.078368

Total SCF energy

	Value	Units
Total Energy	-1633.82915852	Eh
Nuclear Repulsion	1872.83877553	Eh
Electronic Energy	-3506.66793405	Eh
One Electron Energy	-5959.50803076	Eh
Two Electron Energy	2452.84009671	Eh
Potential Energy	-3262.75674765	Eh
Kinetic Energy	1628.92758913	Eh
Virial Ratio	2.00300908
Dispersion correction	-0.016355003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.53872	23.44854	-1.09018
y	-1.82265	3.63976	1.81711
z	6.44281	-5.13126	1.31155
μ [Debye]			6.33440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82915852	Eh
Final Single Point Energy	-1633.84551353
Nuclear Repulsion	1872.83877553	Eh
Dispersion correction	-0.016355003	Eh

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