tebuconazole_CONF52_gas

Title:	tebuconazole_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433672
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_CONF52_gas
Cl	5.359361	2.375639	-0.135702
O	-2.527778	-0.819033	1.912038
N	-1.190347	-2.487767	-0.155452
N	-0.816622	-2.899003	1.059984
N	0.600906	-3.679790	-0.481516
C	-2.344775	-0.400715	0.579096
C	-3.586808	0.502508	0.269941
C	-0.980028	0.326389	0.488050
C	-2.358822	-1.648246	-0.334998
C	-4.871745	-0.339046	0.247263
C	-3.748995	1.562918	1.367074
C	-3.478852	1.233852	-1.070920
C	-0.341776	0.595167	-0.882784
C	1.086208	1.039510	-0.724161
C	-0.333885	-2.968049	-1.063289
C	2.112664	0.109847	-0.583239
C	1.412553	2.389879	-0.673777
C	0.262330	-3.606602	0.818292
C	3.426106	0.511224	-0.402288
C	2.720665	2.810621	-0.491654
C	3.722500	1.864205	-0.357166
H	-0.264573	-0.269060	1.062066
H	-1.048102	1.269422	1.034425
H	-3.240286	-2.250367	-0.116390
H	-2.395335	-1.380272	-1.390860
H	-5.740124	0.321423	0.222425
H	-4.962610	-0.966877	1.132882
H	-4.944188	-0.975151	-0.637362
H	-2.866965	2.196244	1.468800
H	-3.957185	1.119851	2.338132
H	-4.583475	2.219490	1.113055
H	-3.222732	0.577961	-1.905310
H	-4.440010	1.690169	-1.313582
H	-2.748939	2.041785	-1.041654
H	-0.889897	1.355972	-1.435637
H	-0.360928	-0.299801	-1.507435
H	-1.896518	-1.527706	2.101296
H	-0.427505	-2.779750	-2.122082
H	1.890588	-0.950969	-0.619853
H	0.632025	3.133701	-0.782883
H	0.820043	-4.084063	1.608277
H	4.213631	-0.222602	-0.300671
H	2.958839	3.864744	-0.458111

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	1.729140
O2	C6	1.408976
O2	H37	0.967742
N3	C9	1.449954
N3	N4	1.336439
N3	C15	1.337298
N4	C18	1.312726
N5	C15	1.311057
N5	C18	1.345173
C6	C8	1.549033
C6	C9	1.546641
C6	C7	1.566536
C7	C12	1.531152
C7	C11	1.534430
C7	C10	1.536161
C8	C13	1.535836
C8	H22	1.093586
C8	H23	1.092003
C9	H25	1.089949
C9	H24	1.089641
C10	H26	1.091292
C10	H27	1.089380
C10	H28	1.091989
C11	H29	1.090609
C11	H31	1.091773
C11	H30	1.087476
C12	H34	1.089213
C12	H32	1.091786
C12	H33	1.091300
C13	H35	1.088534
C13	C14	1.503908
C13	H36	1.091569
C14	C16	1.392029
C14	C17	1.390157
C15	H38	1.079474
C16	C19	1.385271
C16	H39	1.084430
C17	C20	1.386128
C17	H40	1.083697
C18	H41	1.078466
C19	C21	1.385800
C19	H42	1.081213
C20	C21	1.384725
C20	H43	1.081216

Total SCF energy

	Value	Units
Total Energy	-1322.71219403	Eh
Nuclear Repulsion	1850.05361902	Eh
Electronic Energy	-3172.76581305	Eh
One Electron Energy	-5481.32627584	Eh
Two Electron Energy	2308.56046279	Eh
Potential Energy	-2640.89456366	Eh
Kinetic Energy	1318.18236963	Eh
Virial Ratio	2.00343642
Dispersion correction	-0.024425217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.67114	41.44047	-1.23067
y	0.82673	-0.68800	0.13873
z	-1.01181	0.21754	-0.79427
μ [Debye]			3.73969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71219403	Eh
Final Single Point Energy	-1322.73661925
Nuclear Repulsion	1850.05361902	Eh
Dispersion correction	-0.024425217	Eh

Report data

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