ethaboxam_CONF3_octanol

Title:	ethaboxam_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397015
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_CONF3_octanol
S	-1.764032	0.806609	-0.219561
S	2.670892	0.903227	1.580677
O	0.563720	-2.385979	-0.006736
N	1.044284	-0.263202	-0.598186
N	-3.484386	-1.010440	0.366650
N	-4.408944	1.115445	0.126792
N	3.085800	-0.122293	-3.301726
C	-2.292867	-1.644212	0.277232
C	-1.216331	-0.848080	-0.045390
C	-2.283900	-3.125095	0.488802
C	2.442120	-0.530036	-0.797902
C	-3.378633	0.272750	0.126802
C	0.172476	-1.244661	-0.211012
C	3.318478	0.294662	0.108777
C	-2.341827	-3.890326	-0.831598
C	-4.305773	2.554200	0.001097
C	4.640934	0.590609	-0.017313
C	-3.944498	3.259183	1.298421
C	5.139957	1.324520	1.092577
C	2.807294	-0.302971	-2.201964
C	4.185283	1.563670	2.031257
H	-1.404246	-3.426929	1.053097
H	-3.158235	-3.377243	1.090315
H	2.605180	-1.593108	-0.594974
H	0.721227	0.651641	-0.878843
H	-2.366490	-4.964525	-0.645576
H	-1.473919	-3.681000	-1.456380
H	-3.235839	-3.631887	-1.400476
H	-5.292378	0.723244	0.419560
H	-3.582378	2.792189	-0.783444
H	-5.267681	2.911288	-0.363572
H	5.242898	0.299810	-0.868079
H	-4.700833	3.082775	2.063755
H	-2.981906	2.929116	1.690937
H	-3.881906	4.334968	1.131110
H	6.162995	1.661348	1.181170
H	4.287866	2.101457	2.962108

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	1.735485
S1	C9	1.751659
S2	C14	1.719363
S2	C21	1.712480
O3	C13	1.223686
N4	C11	1.437022
N4	C13	1.368654
N4	H25	1.009986
N5	C8	1.352546
N5	C12	1.309690
N6	C16	1.447916
N6	C12	1.331043
N6	H29	1.009946
N7	C20	1.148776
C8	C10	1.495947
C8	C9	1.377258
C9	C13	1.453785
C10	H23	1.090806
C10	C15	1.527216
C10	H22	1.087807
C11	C14	1.506717
C11	H24	1.094482
C11	C20	1.468435
C14	C17	1.361019
C15	H27	1.089695
C15	H26	1.090466
C15	H28	1.090720
C16	H30	1.093363
C16	H31	1.088927
C16	C18	1.520056
C17	C19	1.421093
C17	H32	1.082002
C18	H35	1.090516
C18	H34	1.090686
C18	H33	1.090366
C19	H36	1.080698
C19	C21	1.360042
C21	H37	1.079917

Solvation input


CPCM Dielectric	-0.03434522Eh
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	-1633.85527761	Eh
Nuclear Repulsion	1892.15826646	Eh
Electronic Energy	-3526.01354406	Eh
One Electron Energy	-5998.25412109	Eh
Two Electron Energy	2472.24057703	Eh
Potential Energy	-3262.71224462	Eh
Kinetic Energy	1628.85696701	Eh
Virial Ratio	2.00306860
Dispersion correction	-0.016461859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.33676	15.65671	-1.68005
y	1.01306	1.57996	2.59302
z	3.49528	-2.09841	1.39687
μ [Debye]			8.61874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85527761	Eh
Final Single Point Energy	-1633.87173947
CPCM Dielectric	-0.03434522	Eh
Nuclear Repulsion	1892.15826646	Eh
Dispersion correction	-0.016461859	Eh

Report data

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