tebuconazole_CONF57_gas

Title:	tebuconazole_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433669
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_CONF57_gas
Cl	4.919087	2.502875	-2.150860
O	-2.488065	-0.016300	1.759426
N	-1.419912	-2.581909	0.787004
N	-1.029244	-2.366001	2.046515
N	0.281885	-3.903228	1.091538
C	-2.378023	-0.319613	0.392342
C	-3.571643	0.420162	-0.298765
C	-1.006117	0.128270	-0.197947
C	-2.523746	-1.847182	0.202899
C	-4.905028	0.071671	0.375832
C	-3.371113	1.935693	-0.173136
C	-3.686493	0.063824	-1.785103
C	-0.158217	1.012189	0.719962
C	1.118589	1.403587	0.031682
C	-0.622914	-3.501338	0.232247
C	1.203236	2.574264	-0.714731
C	2.238869	0.579747	0.083622
C	-0.006395	-3.178455	2.185826
C	2.363920	2.920228	-1.388667
C	3.408713	0.907858	-0.582395
C	3.463399	2.080804	-1.317843
H	-1.158267	0.661008	-1.138055
H	-0.397682	-0.737922	-0.473345
H	-3.450845	-2.200673	0.655525
H	-2.540179	-2.110236	-0.854113
H	-5.159359	-0.986227	0.289537
H	-5.713176	0.623576	-0.107538
H	-4.908021	0.333021	1.431617
H	-2.499433	2.289869	-0.726139
H	-3.263488	2.242953	0.866156
H	-4.238240	2.456397	-0.583541
H	-2.756294	0.210549	-2.335785
H	-4.011324	-0.965632	-1.946963
H	-4.435813	0.701015	-2.257026
H	0.077232	0.480379	1.643384
H	-0.715439	1.903481	1.011984
H	-1.930301	-0.628155	2.262254
H	-0.737099	-3.842835	-0.785186
H	0.346961	3.236593	-0.768973
H	2.201849	-0.338100	0.659357
H	0.545037	-3.246629	3.110262
H	2.414711	3.836658	-1.960391
H	4.272000	0.259132	-0.526799

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	1.729476
O2	C6	1.404645
O2	H37	0.968661
N3	N4	1.336266
N3	C9	1.448949
N3	C15	1.337277
N4	C18	1.313662
N5	C18	1.343826
N5	C15	1.310938
C6	C9	1.546154
C6	C7	1.565128
C6	C8	1.559220
C7	C10	1.534419
C7	C11	1.533893
C7	C12	1.532765
C8	H23	1.093767
C8	C13	1.530622
C8	H22	1.091221
C9	H25	1.089377
C9	H24	1.090568
C10	H27	1.091489
C10	H28	1.087656
C10	H26	1.091457
C11	H30	1.089091
C11	H31	1.091547
C11	H29	1.091366
C12	H33	1.091556
C12	H32	1.090894
C12	H34	1.090965
C13	C14	1.502383
C13	H36	1.090951
C13	H35	1.091314
C14	C17	1.391559
C14	C16	1.390964
C15	H38	1.079272
C16	H39	1.083895
C16	C19	1.386026
C17	C20	1.385558
C17	H40	1.084105
C18	H41	1.078567
C19	H42	1.081338
C19	C21	1.385100
C20	C21	1.385524
C20	H43	1.081296

Total SCF energy

	Value	Units
Total Energy	-1322.71356350	Eh
Nuclear Repulsion	1834.38743095	Eh
Electronic Energy	-3157.10099445	Eh
One Electron Energy	-5450.17010012	Eh
Two Electron Energy	2293.06910567	Eh
Potential Energy	-2640.89879555	Eh
Kinetic Energy	1318.18523205	Eh
Virial Ratio	2.00343528
Dispersion correction	-0.023579022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.13159	38.88404	-1.24755
y	-1.48434	1.20229	-0.28205
z	1.97122	-2.45998	-0.48876
μ [Debye]			3.48034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.7135635	Eh
Final Single Point Energy	-1322.73714252
Nuclear Repulsion	1834.38743095	Eh
Dispersion correction	-0.023579022	Eh

Report data

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