ethaboxam_CONF210_water

Title:	ethaboxam_CONF210_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396953
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_CONF210_water
S	-2.648624	-1.435745	-0.469133
S	3.523640	-0.673573	1.836000
O	0.069427	-2.301742	-0.538215
N	1.138280	-0.321100	-0.705078
N	-2.998073	1.059697	0.049117
N	-4.983943	-0.155655	-0.161877
N	3.418747	-0.871007	-3.175026
C	-1.655963	0.882656	-0.048426
C	-1.250299	-0.395622	-0.343434
C	-0.799680	2.089354	0.171685
C	2.458552	-0.900902	-0.738892
C	-3.652067	-0.057261	-0.157109
C	0.024805	-1.072392	-0.527115
C	3.398819	-0.190424	0.190470
C	-0.625346	2.912400	-1.103791
C	-5.847542	0.923013	0.283947
C	4.157869	0.913054	-0.061504
C	-5.908827	1.073625	1.794458
C	4.853157	1.369953	1.089038
C	2.999806	-0.880573	-2.103453
C	4.600297	0.608447	2.188529
H	-1.282892	2.704212	0.931969
H	0.170609	1.816055	0.586352
H	2.371787	-1.955260	-0.463113
H	1.090646	0.684049	-0.766048
H	-0.022244	3.797720	-0.903693
H	-1.587766	3.244287	-1.492270
H	-0.129546	2.339764	-1.888770
H	-5.393989	-1.075769	-0.200714
H	-5.518864	1.851091	-0.181481
H	-6.839588	0.710251	-0.110499
H	4.221788	1.385361	-1.032814
H	-6.569735	1.899742	2.058468
H	-6.297864	0.170260	2.265132
H	-4.926704	1.283215	2.217783
H	5.510708	2.226969	1.096278
H	4.996100	0.727942	3.185889

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	1.733342
S1	C9	1.747275
S2	C21	1.710860
S2	C14	1.719530
O3	C13	1.230210
N4	C11	1.442370
N4	C13	1.354968
N4	H25	1.008122
N5	C12	1.310661
N5	C8	1.357246
N6	C12	1.335514
N6	H29	1.008095
N6	C16	1.451925
N7	C20	1.150596
C8	C9	1.373167
C8	C10	1.495924
C9	C13	1.455214
C10	H22	1.090677
C10	C15	1.527952
C10	H23	1.090001
C11	C20	1.468127
C11	C14	1.500865
C11	H24	1.093276
C14	C17	1.362832
C15	H28	1.090835
C15	H27	1.089641
C15	H26	1.089754
C16	H31	1.088582
C16	H30	1.089028
C16	C18	1.519238
C17	H32	1.081944
C17	C19	1.419834
C18	H35	1.089815
C18	H33	1.090399
C18	H34	1.090391
C19	C21	1.361143
C19	H36	1.080232
C21	H37	1.079660

Solvation input


CPCM Dielectric	-0.04477188Eh
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	-1633.85057646	Eh
Nuclear Repulsion	1875.90397018	Eh
Electronic Energy	-3509.75454664	Eh
One Electron Energy	-5965.59876742	Eh
Two Electron Energy	2455.84422078	Eh
Potential Energy	-3262.70457038	Eh
Kinetic Energy	1628.85399392	Eh
Virial Ratio	2.00306754
Dispersion correction	-0.016954815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.71578	17.16013	-1.55564
y	20.44565	-18.16340	2.28225
z	5.26780	-3.28921	1.97859
μ [Debye]			8.63594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85057646	Eh
Final Single Point Energy	-1633.86753128
CPCM Dielectric	-0.04477188	Eh
Nuclear Repulsion	1875.90397018	Eh
Dispersion correction	-0.016954815	Eh

Report data

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