ethaboxam_CONF123_octanol

Title:	ethaboxam_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397059
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_CONF123_octanol
S	-2.624228	-0.406279	-1.139669
S	3.499425	-0.382673	1.556154
O	0.158130	-0.839034	-1.917959
N	1.131814	0.519861	-0.396644
N	-2.899409	0.242005	1.336879
N	-4.911824	-0.225107	0.263240
N	3.546694	2.739875	-1.246605
C	-1.567041	0.272824	1.086815
C	-1.201557	-0.024849	-0.201981
C	-0.672183	0.600918	2.240296
C	2.453724	0.380659	-0.951750
C	-3.584510	-0.094014	0.271665
C	0.069864	-0.160953	-0.901661
C	3.371880	-0.506858	-0.156932
C	-0.616622	2.099985	2.524726
C	-5.708909	-0.477481	-0.917765
C	4.218018	-1.453182	-0.647909
C	-6.003085	0.768533	-1.736509
C	4.975814	-2.091501	0.370040
C	3.056155	1.709368	-1.116694
C	4.689038	-1.612498	1.609633
H	-1.066132	0.084624	3.117881
H	0.331057	0.204525	2.083255
H	2.363956	-0.050471	-1.953044
H	0.990225	1.205594	0.329181
H	-0.207831	2.659347	1.681195
H	0.013210	2.299173	3.391948
H	-1.609960	2.497670	2.734010
H	-5.385580	0.063431	1.107343
H	-5.208113	-1.232550	-1.529571
H	-6.639593	-0.934666	-0.584589
H	4.295902	-1.687315	-1.700746
H	-5.090462	1.244784	-2.096654
H	-6.607413	0.509627	-2.606662
H	-6.558299	1.500168	-1.148772
H	5.695961	-2.875433	0.186058
H	5.103910	-1.924159	2.556411

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	1.746064
S1	C12	1.735372
S2	C21	1.711873
S2	C14	1.722310
O3	C13	1.224927
N4	C13	1.358782
N4	H25	1.008513
N4	C11	1.440474
N5	C8	1.355982
N5	C12	1.310326
N6	C12	1.333799
N6	H29	1.010054
N6	C16	1.447000
N7	C20	1.148673
C8	C10	1.496307
C8	C9	1.372291
C9	C13	1.457597
C10	C15	1.526823
C10	H22	1.091747
C10	H23	1.090082
C11	C20	1.468195
C11	H24	1.093856
C11	C14	1.504138
C14	C17	1.361079
C15	H26	1.091577
C15	H28	1.090263
C15	H27	1.090155
C16	H30	1.093267
C16	H31	1.089127
C16	C18	1.519682
C17	H32	1.081365
C17	C19	1.420537
C18	H33	1.090596
C18	H35	1.090407
C18	H34	1.090601
C19	H36	1.080283
C19	C21	1.359513
C21	H37	1.079648

Solvation input


CPCM Dielectric	-0.03790815Eh
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	-1633.85589497	Eh
Nuclear Repulsion	1886.38364224	Eh
Electronic Energy	-3520.23953721	Eh
One Electron Energy	-5986.62425693	Eh
Two Electron Energy	2466.38471973	Eh
Potential Energy	-3262.71751936	Eh
Kinetic Energy	1628.86162440	Eh
Virial Ratio	2.00306611
Dispersion correction	-0.017009677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.81960	17.02268	-1.79692
y	3.19956	-4.02786	-0.82830
z	4.93191	-3.61692	1.31499
μ [Debye]			6.03867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85589497	Eh
Final Single Point Energy	-1633.87290464
CPCM Dielectric	-0.03790815	Eh
Nuclear Repulsion	1886.38364224	Eh
Dispersion correction	-0.017009677	Eh

Report data

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