Tebufenpyrad_CONF40_gas

Title:	Tebufenpyrad_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345521
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_CONF40_gas
Cl	-1.593290	-1.566112	1.090801
O	-1.421679	2.532962	-1.045478
N	-0.685301	1.524411	0.844057
N	-3.754771	0.878116	-0.955658
N	-4.571479	-0.160547	-0.934552
C	5.153926	-1.010461	-0.441874
C	3.974519	-0.132262	-0.039166
C	6.016433	-1.407975	0.756148
C	6.035215	-0.246577	-1.438198
C	4.629184	-2.293248	-1.099405
C	3.062981	0.295155	-1.009321
C	3.747246	0.278631	1.267843
C	1.751170	1.480656	0.628345
C	1.974976	1.082313	-0.687913
C	2.652871	1.071415	1.595553
C	0.533497	2.293191	0.982979
C	-2.604311	0.647763	-0.280723
C	-3.970237	-1.113772	-0.247345
C	-1.517966	1.654244	-0.208998
C	-2.725668	-0.647404	0.190573
C	-4.602990	-2.438976	0.002618
C	-4.172763	2.068445	-1.666254
C	-5.152357	-2.570548	1.421572
H	6.454670	-0.540664	1.252861
H	5.450555	-1.975333	1.497053
H	6.840823	-2.040642	0.424023
H	6.425245	0.670771	-0.994926
H	6.885398	-0.858493	-1.746826
H	5.488036	0.030827	-2.339722
H	5.458382	-2.944209	-1.383901
H	3.984548	-2.849190	-0.417326
H	4.053279	-2.086960	-2.001916
H	3.202209	0.007739	-2.044398
H	4.420490	-0.016747	2.060454
H	1.290281	1.395274	-1.467338
H	2.506977	1.368879	2.628012
H	0.606164	2.652195	2.012003
H	0.448161	3.170959	0.344344
H	-0.787243	0.726904	1.449614
H	-5.406290	-2.577112	-0.721971
H	-3.872613	-3.230160	-0.182701
H	-3.579827	2.218159	-2.564465
H	-5.214418	1.918074	-1.931822
H	-4.080631	2.951043	-1.038952
H	-5.906080	-1.809117	1.619720
H	-4.363080	-2.462487	2.165199
H	-5.614453	-3.546794	1.568472

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	1.713685
O2	C19	1.217011
N3	C16	1.447685
N3	C19	1.348745
N3	H39	1.006533
N4	C17	1.353572
N4	C22	1.447946
N4	N5	1.321468
N5	C18	1.319994
C6	C7	1.524601
C6	C8	1.528788
C6	C10	1.534029
C6	C9	1.533900
C7	C12	1.388798
C7	C11	1.398137
C8	H24	1.091331
C8	H26	1.090960
C8	H25	1.091354
C9	H28	1.092018
C9	H27	1.090936
C9	H29	1.090460
C10	H30	1.091905
C10	H32	1.090297
C10	H31	1.090807
C11	C14	1.380824
C11	H33	1.083225
C12	C15	1.390524
C12	H34	1.081082
C13	C14	1.393306
C13	C15	1.384209
C13	C16	1.506222
C14	H35	1.083631
C15	H36	1.084316
C16	H37	1.092270
C16	H38	1.088859
C17	C19	1.482664
C17	C20	1.383584
C18	C20	1.399365
C18	C21	1.489639
C21	H40	1.090597
C21	H41	1.092596
C21	C23	1.527267
C22	H44	1.086727
C22	H43	1.085441
C22	H42	1.086633
C23	H46	1.089778
C23	H45	1.089559
C23	H47	1.090031

Total SCF energy

	Value	Units
Total Energy	-1400.16265217	Eh
Nuclear Repulsion	2043.04172223	Eh
Electronic Energy	-3443.20437440	Eh
One Electron Energy	-5970.34829778	Eh
Two Electron Energy	2527.14392337	Eh
Potential Energy	-2795.45300347	Eh
Kinetic Energy	1395.29035130	Eh
Virial Ratio	2.00349196
Dispersion correction	-0.022215364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.42113	-24.96891	0.45222
y	-6.72568	6.42591	-0.29977
z	-3.32592	3.93567	0.60975
μ [Debye]			2.07458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16265217	Eh
Final Single Point Energy	-1400.18486753
Nuclear Repulsion	2043.04172223	Eh
Dispersion correction	-0.022215364	Eh

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