ethaboxam_CONF45_water

Title:	ethaboxam_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396936
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_CONF45_water
S	-1.683378	0.860794	-0.152115
S	2.745047	0.593852	1.637677
O	0.609915	-2.362480	-0.089965
N	1.079038	-0.245491	-0.710138
N	-3.408861	-0.945803	0.454247
N	-4.293637	1.209501	0.289224
N	3.181179	0.166336	-3.339312
C	-2.230082	-1.592432	0.312794
C	-1.152139	-0.802808	-0.027862
C	-2.233723	-3.077671	0.489789
C	2.477799	-0.509254	-0.911693
C	-3.287827	0.342415	0.234880
C	0.220385	-1.211937	-0.267396
C	3.361459	0.199241	0.081791
C	-2.309911	-3.815383	-0.845602
C	-4.131648	2.642541	0.145660
C	4.676164	0.531526	-0.034664
C	-5.478527	3.329929	0.094063
C	5.195028	1.115780	1.152105
C	2.870808	-0.137583	-2.274205
C	4.262606	1.209907	2.137966
H	-1.355571	-3.401759	1.044149
H	-3.105157	-3.336589	1.091480
H	2.626038	-1.589634	-0.825747
H	0.785072	0.710955	-0.849737
H	-2.344516	-4.892068	-0.679616
H	-1.446290	-3.602811	-1.474602
H	-3.205951	-3.536767	-1.400719
H	-5.178466	0.853103	0.622464
H	-3.539418	3.042434	0.974852
H	-3.581050	2.850940	-0.776183
H	5.259261	0.369013	-0.931210
H	-6.056847	3.139434	0.999320
H	-5.336724	4.406118	0.010748
H	-6.062320	2.999410	-0.765111
H	6.215247	1.454460	1.259957
H	4.381672	1.620560	3.129205

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	1.729953
S1	C9	1.750778
S2	C14	1.719437
S2	C21	1.712541
O3	C13	1.227585
N4	C13	1.366500
N4	C11	1.437612
N4	H25	1.010293
N5	C8	1.351909
N5	C12	1.312355
N6	C16	1.449295
N6	C12	1.329077
N6	H29	1.010441
N7	C20	1.150283
C8	C10	1.495752
C8	C9	1.378954
C9	C13	1.452097
C10	H23	1.090169
C10	C15	1.527512
C10	H22	1.087887
C11	C14	1.506596
C11	C20	1.465959
C11	H24	1.093884
C14	C17	1.361038
C15	H27	1.089343
C15	H26	1.089954
C15	H28	1.090261
C16	H30	1.094628
C16	H31	1.093793
C16	C18	1.513026
C17	C19	1.420913
C17	H32	1.081761
C18	H34	1.088684
C18	H35	1.090063
C18	H33	1.090978
C19	H36	1.080362
C19	C21	1.360218
C21	H37	1.079522

Solvation input


CPCM Dielectric	-0.04070188Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1633.85037877	Eh
Nuclear Repulsion	1882.01856895	Eh
Electronic Energy	-3515.86894772	Eh
One Electron Energy	-5977.98929128	Eh
Two Electron Energy	2462.12034356	Eh
Potential Energy	-3262.70037400	Eh
Kinetic Energy	1628.84999522	Eh
Virial Ratio	2.00306989
Dispersion correction	-0.016068743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.64618	18.90118	-1.74500
y	1.35568	1.32657	2.68225
z	1.05491	0.44785	1.50277
μ [Debye]			8.98581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85037877	Eh
Final Single Point Energy	-1633.86644751
CPCM Dielectric	-0.04070188	Eh
Nuclear Repulsion	1882.01856895	Eh
Dispersion correction	-0.016068743	Eh

Report data

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