tebuconazole_CONF100_gas

Title:	tebuconazole_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206583
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_CONF100_gas
Cl	5.334750	2.111553	-1.145866
O	-2.232742	-0.465017	1.848203
N	-1.346408	-2.718891	0.112979
N	-0.850781	-2.906475	1.340284
N	0.360553	-4.038199	-0.160268
C	-2.291100	-0.424066	0.444364
C	-3.551364	0.432148	0.072688
C	-0.959385	0.099671	-0.137807
C	-2.494302	-1.864517	-0.095996
C	-4.847608	-0.362635	0.302045
C	-3.661233	1.682036	0.956945
C	-3.511272	0.868061	-1.394332
C	-0.470853	1.476209	0.319340
C	0.978382	1.667228	-0.033342
C	-0.608184	-3.399225	-0.769672
C	1.980237	1.097203	0.747620
C	1.358873	2.377164	-1.166107
C	0.172676	-3.702303	1.127504
C	3.317841	1.227586	0.414818
C	2.693162	2.519781	-1.516740
C	3.667160	1.940959	-0.721356
H	-0.987727	0.071548	-1.231097
H	-0.177752	-0.611206	0.143166
H	-3.344355	-2.330565	0.400188
H	-2.692685	-1.858077	-1.168090
H	-4.996355	-1.163772	-0.424173
H	-5.705335	0.304532	0.204036
H	-4.884370	-0.792512	1.303675
H	-2.803243	2.344430	0.884203
H	-3.791360	1.422518	2.005282
H	-4.535126	2.259523	0.648480
H	-4.443018	1.371202	-1.657550
H	-2.701117	1.568525	-1.599268
H	-3.403442	0.027237	-2.083385
H	-0.607505	1.569575	1.398568
H	-1.053977	2.273902	-0.143351
H	-1.644787	-1.187827	2.111941
H	-0.810490	-3.402628	-1.829722
H	1.711931	0.539597	1.637502
H	0.600440	2.834761	-1.790480
H	0.799811	-4.051382	1.932530
H	4.083770	0.780967	1.033733
H	2.972210	3.078273	-2.399604

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	1.729210
O2	C6	1.405648
O2	H37	0.968351
N3	C9	1.446128
N3	N4	1.336829
N3	C15	1.336750
N4	C18	1.313804
N5	C18	1.344054
N5	C15	1.310768
C6	C7	1.568283
C6	C9	1.551831
C6	C8	1.544891
C7	C10	1.537704
C7	C11	1.534992
C7	C12	1.530939
C8	C13	1.530524
C8	H22	1.094019
C8	H23	1.093271
C9	H25	1.090313
C9	H24	1.089031
C10	H26	1.091485
C10	H27	1.091061
C10	H28	1.090600
C11	H31	1.091939
C11	H30	1.087793
C11	H29	1.086372
C12	H34	1.092431
C12	H32	1.091139
C12	H33	1.090413
C13	C14	1.503714
C13	H35	1.091844
C13	H36	1.091069
C14	C16	1.392316
C14	C17	1.389942
C15	H38	1.079187
C16	C19	1.384537
C16	H39	1.083883
C17	C20	1.386943
C17	H40	1.083724
C18	H41	1.078527
C19	C21	1.386296
C19	H42	1.081282
C20	C21	1.384320
C20	H43	1.081309

Total SCF energy

	Value	Units
Total Energy	-1322.71316831	Eh
Nuclear Repulsion	1831.12500867	Eh
Electronic Energy	-3153.83817698	Eh
One Electron Energy	-5443.62346202	Eh
Two Electron Energy	2289.78528504	Eh
Potential Energy	-2640.89951665	Eh
Kinetic Energy	1318.18634834	Eh
Virial Ratio	2.00343413
Dispersion correction	-0.023152203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.62451	41.23917	-1.38534
y	1.53847	-1.45779	0.08067
z	1.67757	-2.25800	-0.58043
μ [Debye]			3.82333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71316831	Eh
Final Single Point Energy	-1322.73632051
Nuclear Repulsion	1831.12500867	Eh
Dispersion correction	-0.023152203	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License