ethaboxam_CONF249_water

Title:	ethaboxam_CONF249_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396945
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_CONF249_water
S	-2.117117	0.518192	1.353997
S	3.764012	0.807511	-1.349448
O	0.593173	-0.262990	1.829683
N	1.184170	-1.036236	-0.204175
N	-3.052243	-0.101712	-0.965935
N	-4.586480	0.965089	0.433113
N	3.636035	-3.130251	-1.211807
C	-1.765910	-0.513595	-0.962675
C	-1.068228	-0.263113	0.198945
C	-1.217898	-1.189810	-2.184546
C	2.557187	-1.215800	0.206348
C	-3.381284	0.460992	0.176474
C	0.281581	-0.513031	0.664900
C	3.400942	0.025066	0.141990
C	-2.258440	-1.598942	-3.214247
C	-4.979892	1.461703	1.735873
C	3.948274	0.690108	1.196038
C	-6.378992	2.035486	1.693324
C	4.674049	1.844495	0.797924
C	3.152889	-2.286825	-0.596104
C	4.656415	2.031004	-0.549298
H	-0.490626	-0.520697	-2.657849
H	-0.660993	-2.079324	-1.881149
H	2.572071	-1.566938	1.241638
H	0.988796	-1.060291	-1.193230
H	-2.792602	-0.743242	-3.622636
H	-2.991592	-2.287182	-2.795581
H	-1.764817	-2.107313	-4.041967
H	-5.303348	0.802083	-0.259398
H	-4.930530	0.658031	2.477778
H	-4.276894	2.236661	2.054047
H	3.838124	0.361845	2.220238
H	-6.437496	2.899490	1.031952
H	-7.102928	1.292733	1.356254
H	-6.672456	2.355228	2.691683
H	5.183771	2.505017	1.484052
H	5.123401	2.820922	-1.118011

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	1.744921
S1	C12	1.728569
S2	C21	1.712763
S2	C14	1.722912
O3	C13	1.231393
N4	C11	1.444281
N4	C13	1.357830
N4	H25	1.008454
N5	C12	1.315295
N5	C8	1.350671
N6	H29	1.009971
N6	C16	1.448648
N6	C12	1.331343
N7	C20	1.150603
C8	C9	1.377992
C8	C10	1.500184
C9	C13	1.449675
C10	C15	1.520000
C10	H22	1.095743
C10	H23	1.092441
C11	C20	1.464884
C11	H24	1.093318
C11	C14	1.501936
C14	C17	1.361202
C15	H28	1.089599
C15	H26	1.088271
C15	H27	1.089251
C16	H30	1.094874
C16	C18	1.512785
C16	H31	1.093618
C17	C19	1.420512
C17	H32	1.081145
C18	H35	1.088612
C18	H33	1.089651
C18	H34	1.090588
C19	H36	1.080221
C19	C21	1.360185
C21	H37	1.079574

Solvation input


CPCM Dielectric	-0.04431156Eh
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	-1633.85137605	Eh
Nuclear Repulsion	1870.37064432	Eh
Electronic Energy	-3504.22202037	Eh
One Electron Energy	-5954.96846167	Eh
Two Electron Energy	2450.74644130	Eh
Potential Energy	-3262.71001663	Eh
Kinetic Energy	1628.85864058	Eh
Virial Ratio	2.00306517
Dispersion correction	-0.015920480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.94755	22.73388	-2.21367
y	4.72907	-2.98310	1.74598
z	-2.37646	2.22935	-0.14711
μ [Debye]			7.17598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85137605	Eh
Final Single Point Energy	-1633.86729653
CPCM Dielectric	-0.04431156	Eh
Nuclear Repulsion	1870.37064432	Eh
Dispersion correction	-0.015920480	Eh

Report data

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