ethaboxam_CONF200_water

Title:	ethaboxam_CONF200_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396960
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_CONF200_water
S	-2.165579	1.215243	-0.252291
S	4.475636	-0.559796	0.105527
O	0.873600	-0.945133	1.080868
N	0.849286	1.051082	0.071207
N	-3.404678	-0.864212	0.611652
N	-4.817795	0.820353	-0.168331
N	2.950558	1.250767	2.756785
C	-2.088722	-1.104826	0.815153
C	-1.229836	-0.102643	0.421280
C	-1.709060	-2.428761	1.397160
C	2.270926	1.202589	0.225297
C	-3.609335	0.314687	0.074668
C	0.215439	-0.051887	0.553527
C	3.080432	0.197915	-0.555860
C	-1.250631	-3.416364	0.326289
C	-5.059635	2.025666	-0.935932
C	2.872464	-0.186721	-1.844699
C	-4.991658	1.819250	-2.438605
C	3.846056	-1.116074	-2.299915
C	2.649011	1.201046	1.647630
C	4.774980	-1.408732	-1.350922
H	-0.930651	-2.309027	2.147914
H	-2.584461	-2.832061	1.906655
H	2.513922	2.203982	-0.140609
H	0.356312	1.853037	-0.286278
H	-1.020193	-4.381128	0.777960
H	-0.356703	-3.066921	-0.188878
H	-2.027184	-3.577209	-0.421564
H	-5.587806	0.176157	-0.055464
H	-6.044544	2.392488	-0.653000
H	-4.353218	2.795672	-0.616742
H	2.053871	0.172289	-2.452064
H	-5.741001	1.099575	-2.767542
H	-5.184278	2.761989	-2.950748
H	-4.012413	1.461058	-2.757284
H	3.851428	-1.546035	-3.291099
H	5.619810	-2.075885	-1.427408

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	1.751039
S1	C12	1.732725
S2	C21	1.712175
S2	C14	1.719928
O3	C13	1.228476
N4	C13	1.360491
N4	C11	1.437970
N4	H25	1.006951
N5	C8	1.353162
N5	C12	1.311503
N6	C16	1.449302
N6	C12	1.332337
N6	H29	1.010269
N7	C20	1.150490
C8	C9	1.377386
C8	C10	1.495219
C9	C13	1.452200
C10	H23	1.090212
C10	C15	1.527181
C10	H22	1.088066
C11	C20	1.471727
C11	H24	1.093491
C11	C14	1.508269
C14	C17	1.360993
C15	H26	1.089898
C15	H28	1.090041
C15	H27	1.089318
C16	H31	1.092619
C16	H30	1.088418
C16	C18	1.518306
C17	C19	1.420845
C17	H32	1.080683
C18	H35	1.090311
C18	H34	1.090023
C18	H33	1.089792
C19	C21	1.359829
C19	H36	1.080436
C21	H37	1.079204

Solvation input


CPCM Dielectric	-0.05364642Eh
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	-1633.84924547	Eh
Nuclear Repulsion	1904.73230248	Eh
Electronic Energy	-3538.58154795	Eh
One Electron Energy	-6024.53359157	Eh
Two Electron Energy	2485.95204362	Eh
Potential Energy	-3262.71483776	Eh
Kinetic Energy	1628.86559229	Eh
Virial Ratio	2.00305959
Dispersion correction	-0.016950500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.06168	19.19160	-2.87008
y	-4.40034	6.58611	2.18577
z	-12.20657	8.58326	-3.62330
μ [Debye]			12.99634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.84924547	Eh
Final Single Point Energy	-1633.86619597
CPCM Dielectric	-0.05364642	Eh
Nuclear Repulsion	1904.73230248	Eh
Dispersion correction	-0.016950500	Eh

Report data

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