tebuconazole_CONF66_gas

Title:	tebuconazole_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206537
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_gas
Cl	5.423484	2.242192	0.208239
O	-2.539014	-0.946031	1.796833
N	-1.214400	-2.473499	-0.382099
N	-0.872347	-2.997758	0.798580
N	0.563946	-3.663093	-0.779525
C	-2.330453	-0.426264	0.503921
C	-3.547780	0.528651	0.257427
C	-0.947765	0.271300	0.489359
C	-2.360851	-1.595255	-0.508212
C	-3.422977	1.344530	-1.032284
C	-4.854389	-0.275885	0.182770
C	-3.681133	1.517834	1.422980
C	-0.284021	0.645631	-0.843988
C	1.148002	1.046948	-0.619502
C	-0.347091	-2.885571	-1.312769
C	2.154062	0.088631	-0.532966
C	1.496209	2.381202	-0.443363
C	0.199603	-3.700558	0.514790
C	3.468139	0.446994	-0.280455
C	2.805342	2.758838	-0.188256
C	3.786174	1.784732	-0.107587
H	-0.253974	-0.389492	1.016685
H	-1.000374	1.164278	1.115422
H	-3.259238	-2.191476	-0.351584
H	-2.374218	-1.241599	-1.538869
H	-2.665200	2.123124	-0.956937
H	-4.369354	1.849393	-1.233392
H	-3.197298	0.738641	-1.912160
H	-5.705098	0.407591	0.192961
H	-4.964830	-0.950710	1.030627
H	-4.939518	-0.858572	-0.736790
H	-4.511427	2.198335	1.224795
H	-3.880435	1.015387	2.366735
H	-2.790608	2.134387	1.551395
H	-0.809625	1.462355	-1.335879
H	-0.307721	-0.189171	-1.546640
H	-1.928596	-1.684267	1.934351
H	-0.416211	-2.601358	-2.351907
H	1.915320	-0.960669	-0.667210
H	0.732164	3.146989	-0.508090
H	0.732870	-4.257058	1.269105
H	4.239529	-0.308268	-0.220561
H	3.060251	3.801193	-0.055618

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	1.729104
O2	C6	1.408999
O2	H37	0.967736
N3	C9	1.449678
N3	C15	1.337227
N3	N4	1.336357
N4	C18	1.312837
N5	C18	1.345140
N5	C15	1.311060
C6	C7	1.566687
C6	C8	1.548752
C6	C9	1.546569
C7	C11	1.536255
C7	C12	1.534529
C7	C10	1.531205
C8	C13	1.535739
C8	H22	1.093647
C8	H23	1.091848
C9	H25	1.089727
C9	H24	1.089546
C10	H28	1.091886
C10	H27	1.091311
C10	H26	1.089088
C11	H31	1.091953
C11	H29	1.091306
C11	H30	1.089242
C12	H32	1.091672
C12	H34	1.090717
C12	H33	1.087588
C13	C14	1.504041
C13	H36	1.091410
C13	H35	1.088694
C14	C16	1.392127
C14	C17	1.390146
C15	H38	1.079520
C16	C19	1.385274
C16	H39	1.084458
C17	C20	1.386188
C17	H40	1.083690
C18	H41	1.078451
C19	C21	1.385847
C19	H42	1.081226
C20	C21	1.384710
C20	H43	1.081238

Total SCF energy

	Value	Units
Total Energy	-1322.71214574	Eh
Nuclear Repulsion	1850.21777248	Eh
Electronic Energy	-3172.92991822	Eh
One Electron Energy	-5481.65246218	Eh
Two Electron Energy	2308.72254396	Eh
Potential Energy	-2640.89425063	Eh
Kinetic Energy	1318.18210490	Eh
Virial Ratio	2.00343658
Dispersion correction	-0.024433823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.54407	41.33184	-1.21223
y	1.81111	-1.58093	0.23019
z	-1.81939	1.01400	-0.80539
μ [Debye]			3.74529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71214574	Eh
Final Single Point Energy	-1322.73657956
Nuclear Repulsion	1850.21777248	Eh
Dispersion correction	-0.024433823	Eh

Report data

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