ethaboxam_CONF198_water

Title:	ethaboxam_CONF198_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396962
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_CONF198_water
S	-2.644110	-0.956400	-1.210813
S	3.241219	-1.465137	1.433547
O	0.061576	-1.812139	-1.619162
N	1.179562	0.044568	-0.978782
N	-2.911459	1.164473	0.220440
N	-4.936620	0.182312	-0.411480
N	3.739248	0.481706	-3.164292
C	-1.578130	1.003116	0.038235
C	-1.213784	-0.084067	-0.719645
C	-0.670221	1.974918	0.728117
C	2.493430	-0.537611	-1.099041
C	-3.601990	0.225406	-0.383902
C	0.046019	-0.684292	-1.127741
C	3.307411	-0.327371	0.145904
C	0.013758	1.370755	1.953590
C	-5.761067	1.056639	0.404130
C	4.074588	0.749497	0.476291
C	-5.939415	0.566297	1.830475
C	4.619317	0.650547	1.783809
C	3.199188	0.028518	-2.255234
C	4.250724	-0.496068	2.417166
H	0.066912	2.388018	0.035934
H	-1.275165	2.825059	1.041310
H	2.377418	-1.605092	-1.303877
H	1.149931	0.965462	-0.569297
H	-0.724674	1.039615	2.683653
H	0.652275	2.111466	2.434093
H	0.635959	0.511679	1.700579
H	-5.381761	-0.647963	-0.771299
H	-5.322760	2.052705	0.392797
H	-6.728659	1.134103	-0.090294
H	4.247458	1.586183	-0.187211
H	-6.577148	1.256504	2.383824
H	-6.411957	-0.416608	1.853322
H	-4.985100	0.498734	2.354285
H	5.259884	1.397803	2.228935
H	4.525721	-0.826849	3.407415

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	1.731468
S1	C9	1.745865
S2	C21	1.710468
S2	C14	1.719569
O3	C13	1.230356
N4	C13	1.355856
N4	C11	1.442097
N4	H25	1.008267
N5	C12	1.312977
N5	C8	1.355360
N6	C12	1.335610
N6	H29	1.008453
N6	C16	1.452371
N7	C20	1.150405
C8	C9	1.374444
C8	C10	1.498211
C9	C13	1.453931
C10	H23	1.089397
C10	C15	1.527948
C10	H22	1.092307
C11	C20	1.468121
C11	H24	1.093130
C11	C14	1.502216
C14	C17	1.362850
C15	H26	1.089921
C15	H28	1.090486
C15	H27	1.089605
C16	H30	1.088296
C16	H31	1.089353
C16	C18	1.518784
C17	H32	1.081740
C17	C19	1.419903
C18	H35	1.090715
C18	H34	1.090835
C18	H33	1.090543
C19	H36	1.080211
C19	C21	1.360782
C21	H37	1.079645

Solvation input


CPCM Dielectric	-0.04494288Eh
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	-1633.84980744	Eh
Nuclear Repulsion	1894.36715121	Eh
Electronic Energy	-3528.21695865	Eh
One Electron Energy	-6002.45610844	Eh
Two Electron Energy	2474.23914979	Eh
Potential Energy	-3262.70634976	Eh
Kinetic Energy	1628.85654232	Eh
Virial Ratio	2.00306550
Dispersion correction	-0.018126906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.35158	15.58214	-1.76944
y	13.44170	-12.18586	1.25584
z	16.98477	-14.12724	2.85754
μ [Debye]			9.11990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.84980744	Eh
Final Single Point Energy	-1633.86793435
CPCM Dielectric	-0.04494288	Eh
Nuclear Repulsion	1894.36715121	Eh
Dispersion correction	-0.018126906	Eh

Report data

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