ethaboxam_CONF97_octanol

Title:	ethaboxam_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396994
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_CONF97_octanol
S	-2.122830	0.852716	-0.752302
S	2.658320	-1.560991	-1.273288
O	1.022415	0.227598	1.546356
N	0.923099	0.917158	-0.579940
N	-3.193174	-0.542526	1.122984
N	-4.711486	0.184604	-0.489662
N	3.103521	2.959093	1.081191
C	-1.871449	-0.485421	1.409859
C	-1.097972	0.215538	0.514458
C	-1.387441	-1.230448	2.613956
C	2.344854	1.132062	-0.632667
C	-3.484268	0.103850	0.022302
C	0.338147	0.439264	0.554383
C	3.159929	-0.124439	-0.468964
C	-0.766954	-2.576086	2.243922
C	-5.085002	1.011979	-1.617621
C	4.324760	-0.313203	0.205903
C	-5.309252	2.472068	-1.260408
C	4.821321	-1.639750	0.077161
C	2.764570	2.142485	0.348240
C	4.021567	-2.423628	-0.691993
H	-0.667842	-0.632583	3.169477
H	-2.244975	-1.394445	3.267779
H	2.551210	1.566412	-1.615782
H	0.420393	1.028586	-1.447189
H	-0.450199	-3.106764	3.142334
H	0.107545	-2.455363	1.604384
H	-1.482298	-3.210413	1.719021
H	-5.449254	-0.192952	0.087396
H	-4.323779	0.916419	-2.396893
H	-5.994918	0.585927	-2.037954
H	4.815793	0.457100	0.784902
H	-4.409822	2.938531	-0.856746
H	-5.600883	3.031669	-2.149882
H	-6.105735	2.576541	-0.523206
H	5.728305	-1.990736	0.548270
H	4.152443	-3.465590	-0.943179

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	1.749574
S1	C12	1.736181
S2	C21	1.714785
S2	C14	1.721113
O3	C13	1.223534
N4	C11	1.438871
N4	H25	1.008588
N4	C13	1.362806
N5	C8	1.353704
N5	C12	1.309213
N6	C12	1.332176
N6	H29	1.009874
N6	C16	1.447880
N7	C20	1.148457
C8	C9	1.375265
C8	C10	1.496389
C9	C13	1.453989
C10	H22	1.088057
C10	C15	1.527308
C10	H23	1.090754
C11	C20	1.469454
C11	H24	1.094421
C11	C14	1.506632
C14	C17	1.359378
C15	H28	1.090692
C15	H27	1.090106
C15	H26	1.090457
C16	C18	1.519786
C16	H30	1.093552
C16	H31	1.089104
C17	C19	1.422278
C17	H32	1.081536
C18	H33	1.090644
C18	H35	1.090306
C18	H34	1.090581
C19	H36	1.080627
C19	C21	1.358554
C21	H37	1.079772

Solvation input


CPCM Dielectric	-0.04270197Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1633.85450950	Eh
Nuclear Repulsion	1920.33381496	Eh
Electronic Energy	-3554.18832445	Eh
One Electron Energy	-6055.53256025	Eh
Two Electron Energy	2501.34423580	Eh
Potential Energy	-3262.72760687	Eh
Kinetic Energy	1628.87309737	Eh
Virial Ratio	2.00305820
Dispersion correction	-0.017411651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.49540	15.01601	-2.47939
y	-3.63627	2.99740	-0.63886
z	1.45663	-4.72830	-3.27167
μ [Debye]			10.55974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8545095	Eh
Final Single Point Energy	-1633.87192115
CPCM Dielectric	-0.04270197	Eh
Nuclear Repulsion	1920.33381496	Eh
Dispersion correction	-0.017411651	Eh

Report data

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