ethaboxam_CONF101_water

Title:	ethaboxam_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396993
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_CONF101_water
S	-2.109457	1.244142	-0.055753
S	2.494714	-0.859589	-1.836034
O	1.030484	-0.602539	1.460338
N	0.927492	1.073252	-0.019197
N	-3.247725	-0.811028	0.986849
N	-4.739552	0.760817	0.117957
N	3.213645	1.959633	2.360208
C	-1.918920	-0.987161	1.174808
C	-1.110643	0.012272	0.682812
C	-1.469193	-2.255573	1.827812
C	2.356970	1.239882	-0.007031
C	-3.509215	0.314628	0.367691
C	0.336501	0.117073	0.748689
C	3.116317	0.038225	-0.506041
C	-0.967023	-3.277855	0.809335
C	-5.030473	1.896637	-0.733677
C	4.316407	-0.449680	-0.092868
C	-4.953180	1.584807	-2.218410
C	4.743896	-1.567553	-0.861766
C	2.834435	1.621163	1.328322
C	3.858956	-1.898948	-1.837955
H	-0.693960	-2.054601	2.564092
H	-2.319753	-2.673438	2.366296
H	2.569497	2.092656	-0.658023
H	0.412117	1.678741	-0.637856
H	-1.739946	-3.520978	0.080170
H	-0.683265	-4.202233	1.312367
H	-0.095870	-2.913214	0.265457
H	-5.486633	0.106065	0.300564
H	-6.028703	2.243607	-0.474846
H	-4.355194	2.715533	-0.473320
H	4.880884	-0.037984	0.732600
H	-5.675067	0.815901	-2.492917
H	-5.178637	2.480436	-2.797250
H	-3.960994	1.240187	-2.511607
H	5.665761	-2.102286	-0.684376
H	3.926385	-2.703858	-2.554003

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	1.732808
S1	C9	1.749460
S2	C21	1.715059
S2	C14	1.720855
O3	C13	1.227150
N4	C11	1.439208
N4	H25	1.007456
N4	C13	1.361322
N5	C8	1.353541
N5	C12	1.311044
N6	C16	1.449139
N6	C12	1.332359
N6	H29	1.010037
N7	C20	1.150283
C8	C10	1.495840
C8	C9	1.376313
C9	C13	1.452429
C10	H22	1.087881
C10	C15	1.527917
C10	H23	1.089967
C11	C20	1.468508
C11	H24	1.093701
C11	C14	1.506519
C14	C17	1.359772
C15	H26	1.090046
C15	H28	1.089805
C15	H27	1.089970
C16	H31	1.092876
C16	H30	1.088046
C16	C18	1.519093
C17	H32	1.081446
C17	C19	1.422530
C18	H35	1.090486
C18	H34	1.089972
C18	H33	1.089813
C19	H36	1.080390
C19	C21	1.358634
C21	H37	1.079422

Solvation input


CPCM Dielectric	-0.05204343Eh
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	-1633.85034642	Eh
Nuclear Repulsion	1923.93043433	Eh
Electronic Energy	-3557.78078076	Eh
One Electron Energy	-6062.82746872	Eh
Two Electron Energy	2505.04668796	Eh
Potential Energy	-3262.72181220	Eh
Kinetic Energy	1628.87146578	Eh
Virial Ratio	2.00305664
Dispersion correction	-0.017407759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.02814	14.38524	-2.64289
y	-6.14480	7.36381	1.21901
z	-5.84684	2.36740	-3.47944
μ [Debye]			11.53018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85034642	Eh
Final Single Point Energy	-1633.86775418
CPCM Dielectric	-0.05204343	Eh
Nuclear Repulsion	1923.93043433	Eh
Dispersion correction	-0.017407759	Eh

Report data

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