ethaboxam_CONF138_water

Title:	ethaboxam_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396980
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_CONF138_water
S	-1.977820	1.184716	0.155387
S	2.931249	0.249881	-2.016768
O	1.029080	-1.277054	0.858837
N	1.039796	0.909732	0.378810
N	-3.184864	-1.079994	-0.034885
N	-4.582406	0.778634	-0.271166
N	3.046999	0.422318	3.099775
C	-1.878511	-1.369309	0.168540
C	-1.038750	-0.285852	0.294797
C	-1.491366	-2.809847	0.254753
C	2.454923	1.015030	0.619358
C	-3.395538	0.213561	-0.071016
C	0.394942	-0.278747	0.528184
C	3.301706	0.217330	-0.336400
C	-1.538753	-3.326449	1.691461
C	-4.814776	2.206570	-0.192186
C	4.410791	-0.528682	-0.086432
C	-6.213818	2.548225	-0.655411
C	4.971590	-1.086189	-1.268591
C	2.781571	0.659733	2.006056
C	4.275452	-0.748853	-2.385656
H	-2.188641	-3.382647	-0.357763
H	-0.498263	-2.966031	-0.161022
H	2.702500	2.075698	0.516969
H	0.571616	1.752515	0.088000
H	-0.840638	-2.788605	2.331935
H	-1.273894	-4.383138	1.722083
H	-2.535844	-3.221199	2.118679
H	-5.380165	0.159061	-0.290609
H	-4.663013	2.560967	0.832163
H	-4.086661	2.723146	-0.823982
H	4.818234	-0.685674	0.902840
H	-6.966595	2.053392	-0.041591
H	-6.373521	3.621825	-0.576852
H	-6.370631	2.259101	-1.693759
H	5.848326	-1.717200	-1.278986
H	4.471035	-1.039347	-3.406742

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	1.750388
S1	C12	1.733299
S2	C14	1.721027
S2	C21	1.714768
O3	C13	1.228039
N4	C13	1.360379
N4	H25	1.006999
N4	C11	1.439283
N5	C8	1.353382
N5	C12	1.311096
N6	C16	1.448874
N6	C12	1.329670
N6	H29	1.010281
N7	C20	1.150234
C8	C9	1.376597
C8	C10	1.494143
C9	C13	1.452581
C10	C15	1.527499
C10	H22	1.090627
C10	H23	1.087895
C11	H24	1.093981
C11	C20	1.468287
C11	C14	1.505603
C14	C17	1.359812
C15	H28	1.089855
C15	H27	1.089807
C15	H26	1.089425
C16	H30	1.094495
C16	C18	1.512820
C16	H31	1.093695
C17	H32	1.081349
C17	C19	1.422255
C18	H34	1.088253
C18	H35	1.089197
C18	H33	1.090095
C19	H36	1.080254
C19	C21	1.358763
C21	H37	1.079470

Solvation input


CPCM Dielectric	-0.05137335Eh
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	-1633.85177158	Eh
Nuclear Repulsion	1898.54565774	Eh
Electronic Energy	-3532.39742932	Eh
One Electron Energy	-6012.10043467	Eh
Two Electron Energy	2479.70300535	Eh
Potential Energy	-3262.72383030	Eh
Kinetic Energy	1628.87205872	Eh
Virial Ratio	2.00305715
Dispersion correction	-0.016518522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.35335	18.93851	-2.41484
y	-2.57161	5.45034	2.87873
z	-0.27043	-2.03047	-2.30090
μ [Debye]			11.19912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85177158	Eh
Final Single Point Energy	-1633.8682901
CPCM Dielectric	-0.05137335	Eh
Nuclear Repulsion	1898.54565774	Eh
Dispersion correction	-0.016518522	Eh

Report data

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