ethaboxam_CONF90_octanol

Title:	ethaboxam_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396998
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_CONF90_octanol
S	-1.947077	0.781588	0.717936
S	3.569456	2.053459	0.197960
O	0.906157	-1.564814	-0.700552
N	0.955841	-0.098665	0.987517
N	-3.271542	-0.599687	-0.998689
N	-4.553015	0.983291	0.145765
N	3.064190	-2.761913	1.560526
C	-2.000895	-1.063113	-1.049191
C	-1.111150	-0.459515	-0.188977
C	-1.723325	-2.202141	-1.977890
C	2.375023	-0.265444	1.184688
C	-3.407416	0.359380	-0.118905
C	0.301855	-0.754417	-0.008050
C	3.221063	0.367745	0.112383
C	-1.858446	-3.547978	-1.268344
C	-4.662438	2.124132	1.030631
C	3.756560	-0.186876	-1.010571
C	-6.113500	2.500468	1.243301
C	4.456202	0.757088	-1.807581
C	2.735580	-1.678352	1.364597
C	4.433063	2.010096	-1.278257
H	-2.446066	-2.148808	-2.793455
H	-0.732287	-2.112330	-2.415576
H	2.601507	0.207380	2.144832
H	0.492915	0.529378	1.625039
H	-1.120762	-3.655181	-0.472936
H	-1.710035	-4.366791	-1.972783
H	-2.848761	-3.665050	-0.826535
H	-5.332512	0.758616	-0.456594
H	-4.207441	1.875446	1.994353
H	-4.110756	2.978266	0.623174
H	3.662236	-1.232716	-1.266225
H	-6.675124	1.681886	1.693908
H	-6.175293	3.358484	1.911004
H	-6.596352	2.775174	0.304393
H	4.950025	0.511801	-2.736966
H	4.882045	2.909234	-1.673200

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	1.735267
S1	C9	1.749743
S2	C14	1.723465
S2	C21	1.710823
O3	C13	1.225350
N4	H25	1.007558
N4	C11	1.442487
N4	C13	1.359729
N5	C8	1.353461
N5	C12	1.308545
N6	C16	1.447922
N6	H29	1.010411
N6	C12	1.331057
N7	C20	1.149120
C8	C10	1.495631
C8	C9	1.376933
C9	C13	1.454746
C10	H22	1.091029
C10	C15	1.527413
C10	H23	1.087102
C11	C20	1.469244
C11	C14	1.505507
C11	H24	1.093953
C14	C17	1.362126
C15	H26	1.090112
C15	H27	1.090282
C15	H28	1.090699
C16	C18	1.514080
C16	H31	1.095408
C16	H30	1.094361
C17	H32	1.080758
C17	C19	1.419786
C18	H34	1.088961
C18	H33	1.090204
C18	H35	1.090943
C19	C21	1.360422
C19	H36	1.080640
C21	H37	1.079821

Solvation input


CPCM Dielectric	-0.04101717Eh
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	-1633.85509135	Eh
Nuclear Repulsion	1887.04119650	Eh
Electronic Energy	-3520.89628785	Eh
One Electron Energy	-5988.79821007	Eh
Two Electron Energy	2467.90192222	Eh
Potential Energy	-3262.71882547	Eh
Kinetic Energy	1628.86373412	Eh
Virial Ratio	2.00306432
Dispersion correction	-0.016492444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.50123	21.14641	-2.35481
y	-0.07028	3.84640	3.77613
z	-3.71514	4.60534	0.89020
μ [Debye]			11.53560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85509135	Eh
Final Single Point Energy	-1633.87158379
CPCM Dielectric	-0.04101717	Eh
Nuclear Repulsion	1887.0411965	Eh
Dispersion correction	-0.016492444	Eh

Report data

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