tebuconazole_CONF7_gas

Title:	tebuconazole_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206533
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_CONF7_gas
Cl	4.198750	3.386813	1.236333
O	-0.708709	-0.459657	1.164601
N	-1.326282	-2.872938	-0.228297
N	-1.301666	-3.343727	-1.478690
N	0.343239	-4.264587	-0.265378
C	-1.684553	-0.437269	0.146514
C	-2.807733	0.601607	0.501232
C	-1.076786	-0.140532	-1.249829
C	-2.267761	-1.859285	0.176355
C	-3.555604	0.191941	1.776308
C	-2.179099	1.975782	0.765828
C	-3.827947	0.740624	-0.634045
C	0.410824	-0.459647	-1.447056
C	1.354846	0.501667	-0.771223
C	-0.336740	-3.430068	0.482041
C	2.274616	0.061822	0.177411
C	1.347250	1.858943	-1.087241
C	-0.285982	-4.174177	-1.454701
C	3.152574	0.938579	0.796537
C	2.215034	2.750336	-0.477720
C	3.115341	2.283301	0.467037
H	-1.222168	0.912043	-1.501372
H	-1.644786	-0.691129	-2.002451
H	-2.597435	-2.100099	1.186651
H	-3.126302	-1.947763	-0.485939
H	-4.201787	1.007449	2.105207
H	-2.869212	-0.031540	2.593305
H	-4.202070	-0.673894	1.625229
H	-1.566117	2.337786	-0.061200
H	-1.563937	1.979911	1.666627
H	-2.965006	2.716055	0.923279
H	-4.615730	1.435977	-0.339486
H	-3.387358	1.128622	-1.552304
H	-4.316958	-0.204079	-0.876663
H	0.603078	-0.428243	-2.523041
H	0.650594	-1.475617	-1.138683
H	-0.145719	0.317133	1.101227
H	-0.155274	-3.198171	1.519186
H	2.305232	-0.988912	0.438905
H	0.656822	2.235368	-1.833312
H	0.004819	-4.741112	-2.325202
H	3.858726	0.576832	1.531159
H	2.195593	3.799523	-0.738746

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	1.727232
O2	C6	1.410416
O2	H37	0.961445
N3	C9	1.441395
N3	C15	1.339465
N3	N4	1.336312
N4	C18	1.312188
N5	C18	1.348548
N5	C15	1.310507
C6	C7	1.570548
C6	C8	1.551518
C6	C9	1.537255
C7	C11	1.534128
C7	C10	1.533935
C7	C12	1.532650
C8	C13	1.534183
C8	H22	1.091936
C8	H23	1.091889
C9	H24	1.089667
C9	H25	1.087913
C10	H26	1.091229
C10	H28	1.091061
C10	H27	1.090212
C11	H29	1.091224
C11	H31	1.091075
C11	H30	1.090816
C12	H32	1.091276
C12	H34	1.091082
C12	H33	1.089890
C13	C14	1.507333
C13	H35	1.093477
C13	H36	1.088475
C14	C17	1.393601
C14	C16	1.392604
C15	H38	1.078135
C16	C19	1.386661
C16	H39	1.083217
C17	C20	1.385333
C17	H40	1.083978
C18	H41	1.078774
C19	C21	1.385003
C19	H42	1.081287
C20	C21	1.386088
C20	H43	1.081344

Total SCF energy

	Value	Units
Total Energy	-1322.71219811	Eh
Nuclear Repulsion	1887.03033232	Eh
Electronic Energy	-3209.74253043	Eh
One Electron Energy	-5555.37989213	Eh
Two Electron Energy	2345.63736171	Eh
Potential Energy	-2640.90042629	Eh
Kinetic Energy	1318.18822818	Eh
Virial Ratio	2.00343196
Dispersion correction	-0.025723632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.91665	32.78939	-1.12727
y	-1.80806	2.71428	0.90621
z	-3.06004	3.02797	-0.03207
μ [Debye]			3.67725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71219811	Eh
Final Single Point Energy	-1322.73792174
Nuclear Repulsion	1887.03033232	Eh
Dispersion correction	-0.025723632	Eh

Report data

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