tebuconazole_CONF22_gas

Title:	tebuconazole_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433684
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF22_gas
Cl	3.930129	3.829068	0.763356
O	-0.777292	-0.253324	1.109504
N	-1.321220	-2.943676	0.020691
N	-0.285180	-3.083475	0.854167
N	-0.176761	-4.614662	-0.772951
C	-1.687931	-0.479759	0.067199
C	-2.813519	0.594478	0.241174
C	-1.020618	-0.360787	-1.331843
C	-2.293821	-1.892525	0.223143
C	-3.593922	0.368671	1.543124
C	-2.182802	1.990980	0.321925
C	-3.806459	0.570323	-0.925654
C	0.489117	-0.616176	-1.409022
C	1.341555	0.492582	-0.850462
C	-1.237765	-3.864257	-0.945293
C	1.297725	1.768316	-1.403728
C	2.218801	0.273700	0.204511
C	0.374696	-4.096552	0.338058
C	2.084689	2.798603	-0.915702
C	3.018969	1.288087	0.704838
C	2.942666	2.551456	0.143242
H	-1.200236	0.634096	-1.741056
H	-1.520669	-1.038479	-2.030945
H	-2.709386	-2.020674	1.222102
H	-3.094489	-2.057791	-0.496931
H	-4.245691	1.222815	1.733509
H	-2.927326	0.267894	2.398925
H	-4.241809	-0.509342	1.504759
H	-1.529389	2.090209	1.185764
H	-2.971268	2.740648	0.409100
H	-1.595909	2.245638	-0.560818
H	-4.591090	1.308754	-0.754387
H	-3.343345	0.817561	-1.880778
H	-4.307486	-0.393161	-1.038219
H	0.737112	-0.737675	-2.467530
H	0.766667	-1.561216	-0.941395
H	-0.270867	-1.057254	1.285616
H	-1.965284	-3.956049	-1.737205
H	0.639124	1.970774	-2.240865
H	2.283107	-0.711620	0.650701
H	1.281129	-4.472899	0.785495
H	2.034887	3.784046	-1.358064
H	3.693044	1.098600	1.528755

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	C21	1.729716
O2	H37	0.966326
O2	C6	1.402475
N3	C9	1.446326
N3	C15	1.336996
N3	N4	1.337013
N4	C18	1.314584
N5	C18	1.344204
N5	C15	1.310931
C6	C9	1.545098
C6	C7	1.565631
C6	C8	1.554599
C7	C11	1.534452
C7	C12	1.532319
C7	C10	1.534631
C8	H22	1.090647
C8	C13	1.533127
C8	H23	1.094560
C9	H24	1.089512
C9	H25	1.089444
C10	H27	1.089450
C10	H26	1.091151
C10	H28	1.091850
C11	H30	1.091458
C11	H29	1.087664
C11	H31	1.090197
C12	H33	1.089891
C12	H32	1.090990
C12	H34	1.091788
C13	H35	1.093939
C13	H36	1.090325
C13	C14	1.505983
C14	C16	1.391230
C14	C17	1.389402
C15	H38	1.079275
C16	H39	1.084225
C16	C19	1.385270
C17	C20	1.385488
C17	H40	1.083548
C18	H41	1.078637
C19	C21	1.385124
C19	H42	1.081324
C20	C21	1.384671
C20	H43	1.081259

Total SCF energy

	Value	Units
Total Energy	-1322.71037750	Eh
Nuclear Repulsion	1885.42531675	Eh
Electronic Energy	-3208.13569425	Eh
One Electron Energy	-5552.43993260	Eh
Two Electron Energy	2344.30423835	Eh
Potential Energy	-2640.89966710	Eh
Kinetic Energy	1318.18928960	Eh
Virial Ratio	2.00342977
Dispersion correction	-0.025486069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.46523	31.95866	-1.50657
y	-5.45100	5.03921	-0.41179
z	-4.87359	4.27832	-0.59527
μ [Debye]			4.24843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.7103775	Eh
Final Single Point Energy	-1322.73586356
Nuclear Repulsion	1885.42531675	Eh
Dispersion correction	-0.025486069	Eh

Report data

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