tebuconazole_CONF66_water

Title:	tebuconazole_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206368
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF66_water
Cl	5.297685	2.615111	0.294527
O	-2.495453	-0.978957	1.804427
N	-1.302612	-2.554348	-0.410714
N	-0.949063	-3.095861	0.759942
N	0.343913	-3.895466	-0.882393
C	-2.299305	-0.452360	0.500903
C	-3.479759	0.552825	0.282961
C	-0.897385	0.202319	0.471481
C	-2.397732	-1.606820	-0.515709
C	-3.319397	1.382049	-0.993255
C	-4.820989	-0.189023	0.194781
C	-3.570848	1.530352	1.461650
C	-0.213063	0.489842	-0.872119
C	1.170691	1.023653	-0.628291
C	-0.521805	-3.037681	-1.373645
C	2.240761	0.157633	-0.417366
C	1.406787	2.392909	-0.547961
C	0.041266	-3.886063	0.426476
C	3.511311	0.635200	-0.133983
C	2.670325	2.892160	-0.266407
C	3.713558	2.004391	-0.059666
H	-0.225766	-0.450299	1.037423
H	-0.932005	1.130641	1.046745
H	-3.325407	-2.156994	-0.365126
H	-2.399401	-1.245696	-1.542897
H	-2.517353	2.115893	-0.914386
H	-4.237781	1.943797	-1.174532
H	-3.139878	0.776837	-1.883696
H	-5.637734	0.535780	0.206728
H	-4.977056	-0.867659	1.033972
H	-4.928174	-0.760632	-0.729081
H	-4.346475	2.270665	1.253292
H	-3.839132	1.037822	2.395544
H	-2.644747	2.083943	1.625494
H	-0.775102	1.207971	-1.465685
H	-0.137626	-0.413952	-1.478010
H	-1.898421	-1.735050	1.910793
H	-0.623603	-2.753911	-2.409577
H	2.087840	-0.913700	-0.478103
H	0.592588	3.089202	-0.709338
H	0.561160	-4.480566	1.161010
H	4.330019	-0.053503	0.024321
H	2.834422	3.959700	-0.210522

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	1.734327
O2	C6	1.419490
O2	H37	0.969246
N3	C9	1.451937
N3	N4	1.337411
N3	C15	1.330604
N4	C18	1.310103
N5	C18	1.343437
N5	C15	1.313998
C6	C7	1.565684
C6	C8	1.547530
C6	C9	1.541417
C7	C11	1.535256
C7	C12	1.534003
C7	C10	1.530378
C8	C13	1.535001
C8	H22	1.094200
C8	H23	1.092661
C9	H24	1.089012
C9	H25	1.088820
C10	H27	1.091719
C10	H28	1.091510
C10	H26	1.089964
C11	H29	1.092041
C11	H31	1.091671
C11	H30	1.090479
C12	H32	1.092279
C12	H34	1.091316
C12	H33	1.089367
C13	C14	1.503057
C13	H36	1.090705
C13	H35	1.088080
C14	C16	1.392670
C14	C17	1.391782
C15	H38	1.078908
C16	C19	1.386605
C16	H39	1.083895
C17	C20	1.387463
C17	H40	1.083414
C18	H41	1.078547
C19	C21	1.386041
C19	H42	1.081506
C20	C21	1.385356
C20	H43	1.081523

Solvation input


CPCM Dielectric	-0.02989817Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1322.72865788	Eh
Nuclear Repulsion	1842.88155940	Eh
Electronic Energy	-3165.61021728	Eh
One Electron Energy	-5467.06692539	Eh
Two Electron Energy	2301.45670810	Eh
Potential Energy	-2640.91703390	Eh
Kinetic Energy	1318.18837602	Eh
Virial Ratio	2.00344433
Dispersion correction	-0.024090386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.31698	39.69699	-1.61999
y	0.67446	-0.26885	0.40561
z	-1.96530	0.45239	-1.51291
μ [Debye]			5.72768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72865788	Eh
Final Single Point Energy	-1322.75274827
CPCM Dielectric	-0.02989817	Eh
Nuclear Repulsion	1842.8815594	Eh
Dispersion correction	-0.024090386	Eh

Report data

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