oxpoconazole_CONF55_gas

Title:	oxpoconazole_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212255
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF55_gas
Cl	-5.233130	-0.678653	-0.468521
O	3.120991	1.334509	0.939570
O	2.664539	-2.497042	-1.210277
N	2.471566	-0.415363	-0.329699
N	0.727740	-1.995464	-0.136880
N	-0.814809	-3.200313	0.880327
C	1.993528	0.520198	0.733762
C	3.776463	0.038104	-0.858692
C	3.788402	1.454617	-0.285616
C	0.814539	1.358105	0.232672
C	1.695253	-0.165013	2.059174
C	4.945407	-0.761366	-0.280174
C	3.815706	0.063502	-2.379626
C	0.402630	2.502125	1.149009
C	2.036548	-1.663499	-0.605936
C	-0.807652	3.260311	0.587548
C	-1.971557	2.346874	0.316807
C	-0.490412	-1.519257	-0.566580
C	0.459803	-3.028917	0.711022
C	-2.657430	1.741737	1.366533
C	-2.343484	2.015454	-0.981426
C	-1.420681	-2.272376	0.081690
C	-3.664944	0.820773	1.135355
C	-3.352141	1.097353	-1.234527
C	-4.002672	0.498543	-0.169599
H	4.798209	1.822836	-0.102750
H	3.285870	2.161782	-0.960675
H	-0.039935	0.697240	0.110528
H	1.041201	1.750788	-0.764743
H	0.714516	-0.635122	2.072646
H	1.717468	0.576272	2.856972
H	2.451796	-0.914947	2.289525
H	4.915260	-1.802677	-0.588485
H	4.948172	-0.719294	0.809581
H	5.887167	-0.336201	-0.631509
H	2.949569	0.588136	-2.785337
H	4.711821	0.590547	-2.712392
H	3.843696	-0.936529	-2.804973
H	0.145598	2.115189	2.138778
H	1.229370	3.199841	1.295600
H	-0.521235	3.770477	-0.335918
H	-1.098195	4.042978	1.292781
H	-0.586870	-0.744159	-1.306171
H	1.246728	-3.599674	1.179609
H	-2.394822	1.982781	2.389928
H	-1.830634	2.475329	-1.817946
H	-2.494014	-2.201053	0.003337
H	-4.179895	0.351198	1.961962
H	-3.626061	0.847878	-2.250532

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	C25	1.728922
O2	C7	1.405928
O2	C9	1.400337
O3	C15	1.205983
N4	C7	1.494906
N4	C8	1.479264
N4	C15	1.350330
N5	C15	1.429403
N5	C18	1.376702
N5	C19	1.363361
N6	C22	1.366005
N6	C19	1.297180
C7	C10	1.530750
C7	C11	1.521578
C8	C12	1.529793
C8	C9	1.528093
C8	C13	1.521652
C9	H27	1.099239
C9	H26	1.090291
C10	C14	1.522539
C10	H29	1.095633
C10	H28	1.087101
C11	H32	1.089872
C11	H31	1.089256
C11	H30	1.087671
C12	H35	1.091381
C12	H34	1.090570
C12	H33	1.086413
C13	H37	1.091573
C13	H36	1.090888
C13	H38	1.087090
C14	C16	1.534558
C14	H39	1.093356
C14	H40	1.091694
C16	C17	1.504109
C16	H41	1.093203
C16	H42	1.092857
C17	C20	1.392314
C17	C21	1.390531
C18	C22	1.361192
C18	H43	1.075675
C19	H44	1.079161
C20	C23	1.384450
C20	H45	1.083699
C21	C24	1.387212
C21	H46	1.083635
C22	H47	1.078550
C23	C25	1.385928
C23	H48	1.081182
C24	C25	1.384137
C24	H49	1.081451

Total SCF energy

	Value	Units
Total Energy	-1513.49162423	Eh
Nuclear Repulsion	2494.96906504	Eh
Electronic Energy	-4008.46068927	Eh
One Electron Energy	-7026.70546144	Eh
Two Electron Energy	3018.24477217	Eh
Potential Energy	-3021.68959002	Eh
Kinetic Energy	1508.19796579	Eh
Virial Ratio	2.00350992
Dispersion correction	-0.031977107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.32625	-31.24438	1.08186
y	15.38169	-13.13615	2.24554
z	1.98073	-2.06581	-0.08507
μ [Debye]			6.33928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49162423	Eh
Final Single Point Energy	-1513.52360134
Nuclear Repulsion	2494.96906504	Eh
Dispersion correction	-0.031977107	Eh

Report data

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