propiconazole_RR_CONF120_gas

Title:	propiconazole_RR_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207442
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF120_gas
Cl	-0.356973	-1.245807	2.062239
Cl	0.981746	-5.357154	-1.046006
O	-0.814331	0.970141	0.186858
O	0.499041	1.245147	-1.608200
N	1.429639	2.583329	0.721949
N	2.056896	3.474337	-0.051574
N	0.724502	4.516182	1.421940
C	0.424050	0.625536	-0.364609
C	-1.600628	1.665619	-0.773244
C	-0.821401	1.429403	-2.061257
C	-3.024461	1.147240	-0.821402
C	1.563304	1.171102	0.506489
C	0.546309	-0.891447	-0.497661
C	-3.910329	1.533723	0.359914
C	0.214288	-1.784089	0.520075
C	1.043618	-1.432006	-1.679437
C	-3.523899	0.912749	1.695606
C	0.345394	-3.155140	0.357431
C	1.182630	-2.796126	-1.866608
C	0.632248	3.222997	1.591882
C	0.824407	-3.653072	-0.841185
C	1.608953	4.616576	0.405510
H	-1.601221	2.734543	-0.520349
H	-1.191844	0.542157	-2.593299
H	-0.842444	2.279228	-2.742670
H	-3.001059	0.059116	-0.939757
H	-3.479608	1.545110	-1.735168
H	2.520809	0.989428	0.020898
H	1.570060	0.660609	1.469059
H	-4.934974	1.240725	0.117538
H	-3.928864	2.623933	0.452069
H	1.329549	-0.765171	-2.480763
H	-2.566123	1.278756	2.060498
H	-4.274332	1.141523	2.452676
H	-3.447218	-0.172617	1.621726
H	0.075872	-3.824482	1.161860
H	1.566395	-3.184636	-2.799199
H	0.021589	2.710447	2.318641
H	1.935565	5.559606	-0.004007

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	C15	1.730421
Cl2	C21	1.723544
O3	C9	1.422585
O3	C8	1.398734
O4	C10	1.408111
O4	C8	1.391424
N5	C12	1.434808
N5	C20	1.342308
N5	N6	1.336295
N6	C22	1.309308
N7	C22	1.351097
N7	C20	1.307562
C8	C12	1.534390
C8	C13	1.527707
C9	C10	1.523801
C9	C11	1.516027
C9	H23	1.098433
C10	H24	1.098864
C10	H25	1.089481
C11	C14	1.526315
C11	H27	1.095640
C11	H26	1.094792
C12	H29	1.089582
C12	H28	1.088862
C13	C15	1.393856
C13	C16	1.391443
C14	C17	1.522830
C14	H31	1.094255
C14	H30	1.092928
C15	C18	1.386875
C16	C19	1.383901
C16	H32	1.080994
C17	H35	1.090577
C17	H34	1.090249
C17	H33	1.088321
C18	C21	1.383499
C18	H36	1.080633
C19	C21	1.383536
C19	H37	1.080713
C20	H38	1.078791
C22	H39	1.078742

Total SCF energy

	Value	Units
Total Energy	-1817.01747980	Eh
Nuclear Repulsion	2191.66744709	Eh
Electronic Energy	-4008.68492689	Eh
One Electron Energy	-6848.42777484	Eh
Two Electron Energy	2839.74284795	Eh
Potential Energy	-3628.93616285	Eh
Kinetic Energy	1811.91868305	Eh
Virial Ratio	2.00281403
Dispersion correction	-0.022998826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.88161	19.23789	-0.64372
y	23.55929	-24.36044	-0.80115
z	-3.33389	2.61164	-0.72225
μ [Debye]			3.19283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0174798	Eh
Final Single Point Energy	-1817.04047862
Nuclear Repulsion	2191.66744709	Eh
Dispersion correction	-0.022998826	Eh

Report data

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