ethaboxam_CONF13_water

Title:	ethaboxam_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396984
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_CONF13_water
S	-1.819870	0.944491	-0.407654
S	3.489273	-0.428205	1.590760
O	0.456529	-2.294579	-0.448655
N	0.975037	-0.136122	-0.839738
N	-3.583662	-0.888384	-0.049331
N	-4.470911	1.266835	-0.151885
N	3.184748	0.311191	-3.370806
C	-2.397818	-1.531863	-0.160747
C	-1.298830	-0.727087	-0.362821
C	-2.407868	-3.020196	-0.020964
C	2.387479	-0.390384	-0.978939
C	-3.449698	0.409590	-0.166563
C	0.087945	-1.126630	-0.542993
C	3.211884	0.310406	0.062176
C	-2.098058	-3.461594	1.408216
C	-4.319090	2.702767	-0.026778
C	3.762522	1.555428	0.006374
C	-4.061585	3.165674	1.396655
C	4.421257	1.914737	1.212003
C	2.841024	0.007533	-2.315573
C	4.350156	0.938088	2.156596
H	-3.401615	-3.373514	-0.297258
H	-1.702289	-3.476953	-0.711403
H	2.537655	-1.471277	-0.916187
H	0.706170	0.837079	-0.860464
H	-1.102479	-3.147393	1.719677
H	-2.144851	-4.547833	1.486037
H	-2.817022	-3.047525	2.115359
H	-5.358797	0.870992	0.124004
H	-3.520119	3.033235	-0.694552
H	-5.230920	3.156821	-0.409800
H	3.705385	2.196455	-0.863131
H	-4.894839	2.900735	2.047772
H	-3.153501	2.725233	1.809900
H	-3.947778	4.249375	1.421091
H	4.926288	2.857124	1.365840
H	4.765861	0.945361	3.152853

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	1.732219
S1	C9	1.751475
S2	C14	1.720192
S2	C21	1.711154
O3	C13	1.228356
N4	C13	1.362386
N4	C11	1.441880
N4	H25	1.009871
N5	C12	1.310124
N5	C8	1.353774
N6	C16	1.449345
N6	C12	1.333402
N6	H29	1.010519
N7	C20	1.150596
C8	C10	1.494917
C8	C9	1.377052
C9	C13	1.454387
C10	H23	1.087738
C10	C15	1.527537
C10	H22	1.090278
C11	C14	1.501556
C11	H24	1.093078
C11	C20	1.466503
C14	C17	1.362496
C15	H27	1.090028
C15	H28	1.090144
C15	H26	1.089453
C16	C18	1.518800
C16	H30	1.092468
C16	H31	1.088258
C17	C19	1.420062
C17	H32	1.081767
C18	H35	1.089934
C18	H33	1.090164
C18	H34	1.090585
C19	C21	1.360571
C19	H36	1.080192
C21	H37	1.079533

Solvation input


CPCM Dielectric	-0.04163035Eh
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	-1633.85094416	Eh
Nuclear Repulsion	1883.48375652	Eh
Electronic Energy	-3517.33470069	Eh
One Electron Energy	-5980.92512652	Eh
Two Electron Energy	2463.59042583	Eh
Potential Energy	-3262.70876803	Eh
Kinetic Energy	1628.85782387	Eh
Virial Ratio	2.00306541
Dispersion correction	-0.016401410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.31905	17.53014	-1.78891
y	4.30994	-1.29402	3.01592
z	9.79716	-7.82643	1.97074
μ [Debye]			10.22414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85094416	Eh
Final Single Point Energy	-1633.86734557
CPCM Dielectric	-0.04163035	Eh
Nuclear Repulsion	1883.48375652	Eh
Dispersion correction	-0.016401410	Eh

Report data

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