Tebufenpyrad_CONF108_octanol

Title:	Tebufenpyrad_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345514
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Tebufenpyrad_CONF108_octanol
Cl	-1.590999	-1.573427	1.200557
O	-1.248967	2.166936	-1.367460
N	-0.641760	1.517989	0.715459
N	-3.762945	0.809435	-0.905198
N	-4.619480	-0.190532	-0.765343
C	5.359488	-0.929369	-0.369059
C	4.109821	-0.098100	-0.097268
C	5.475516	-1.341602	-1.835849
C	5.315531	-2.201892	0.485809
C	6.603952	-0.113219	0.001674
C	3.192560	0.240264	-1.090901
C	3.847274	0.363371	1.193817
C	1.813438	1.456242	0.479068
C	2.067395	1.003832	-0.810813
C	2.722380	1.122586	1.477343
C	0.589949	2.279961	0.791540
C	-2.590276	0.568927	-0.278396
C	-4.023050	-1.120995	-0.043136
C	-1.434144	1.492438	-0.362549
C	-2.737633	-0.679374	0.296370
C	-4.673684	-2.414057	0.316112
C	-4.171438	1.977528	-1.657071
C	-6.057969	-2.596641	-0.285008
H	5.545840	-0.480395	-2.503221
H	6.379553	-1.936012	-1.980127
H	4.631622	-1.952882	-2.162126
H	6.200247	-2.815649	0.301519
H	5.290948	-1.979284	1.553732
H	4.437356	-2.807289	0.252601
H	6.606750	0.178691	1.053003
H	7.509913	-0.697129	-0.176607
H	6.674556	0.797602	-0.596364
H	3.346386	-0.080597	-2.112371
H	4.528524	0.129189	2.003209
H	1.389126	1.254594	-1.617712
H	2.553118	1.461305	2.493370
H	0.664362	2.685294	1.800700
H	0.514838	3.130868	0.115404
H	-0.878864	0.955064	1.517049
H	-4.023182	-3.233791	-0.001168
H	-4.731649	-2.492828	1.405613
H	-3.886648	2.891320	-1.142060
H	-3.738741	1.976590	-2.655336
H	-5.253871	1.944929	-1.739776
H	-6.470035	-3.559615	0.016177
H	-6.031499	-2.575109	-1.374755
H	-6.750671	-1.822744	0.046399

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.712207
O2	C19	1.224371
N3	C16	1.450344
N3	C19	1.338143
N3	H39	1.007794
N4	C17	1.351250
N4	C22	1.447971
N4	N5	1.324064
N5	C18	1.320255
C6	C7	1.525302
C6	C8	1.528029
C6	C9	1.533638
C6	C10	1.533700
C7	C11	1.393974
C7	C12	1.395990
C8	H24	1.091791
C8	H25	1.091523
C8	H26	1.091914
C9	H27	1.092421
C9	H28	1.091155
C9	H29	1.091825
C10	H31	1.092474
C10	H32	1.091893
C10	H30	1.091106
C11	H33	1.081672
C11	C14	1.388338
C12	H34	1.083540
C12	C15	1.386427
C13	C15	1.390703
C13	C14	1.390310
C13	C16	1.507673
C14	H35	1.083520
C15	H36	1.084293
C16	H37	1.090062
C16	H38	1.089424
C17	C19	1.482092
C17	C20	1.382145
C18	C21	1.491440
C18	C20	1.400925
C21	H41	1.093882
C21	C23	1.520173
C21	H40	1.093519
C22	H42	1.086903
C22	H44	1.086077
C22	H43	1.088008
C23	H45	1.089876
C23	H46	1.090281
C23	H47	1.090222

Solvation input


CPCM Dielectric	-0.02488697Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.18451635	Eh
Nuclear Repulsion	2027.35048752	Eh
Electronic Energy	-3427.53500387	Eh
One Electron Energy	-5939.66988387	Eh
Two Electron Energy	2512.13488001	Eh
Potential Energy	-2795.40754908	Eh
Kinetic Energy	1395.22303273	Eh
Virial Ratio	2.00355605
Dispersion correction	-0.021898118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.61592	-24.10474	0.51118
y	-5.54079	5.49312	-0.04767
z	-5.54708	6.91732	1.37024
μ [Debye]			3.71932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.18451635	Eh
Final Single Point Energy	-1400.20641447
CPCM Dielectric	-0.02488697	Eh
Nuclear Repulsion	2027.35048752	Eh
Dispersion correction	-0.021898118	Eh

Report data

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