propiconazole_RR_CONF122_gas

Title:	propiconazole_RR_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207440
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF122_gas
Cl	-0.295219	-1.264816	2.044306
Cl	1.049259	-5.371115	-1.068456
O	-0.818346	0.927301	0.165464
O	0.470921	1.224233	-1.646990
N	1.380752	2.567297	0.712608
N	1.905027	3.506539	-0.080353
N	0.614536	4.443508	1.497424
C	0.418354	0.604378	-0.401116
C	-1.589384	1.695676	-0.749960
C	-0.854522	1.457554	-2.061816
C	-3.038251	1.252054	-0.771066
C	1.563541	1.168168	0.453584
C	0.559222	-0.909840	-0.532448
C	-3.866229	1.637819	0.451985
C	0.258306	-1.802307	0.495252
C	1.039676	-1.448509	-1.721831
C	-3.475963	0.941817	1.749248
C	0.406105	-3.171962	0.336385
C	1.195019	-2.811592	-1.905118
C	0.606208	3.144428	1.644553
C	0.870119	-3.668531	-0.868812
C	1.424409	4.612854	0.429340
H	-1.528507	2.755985	-0.468126
H	-1.267087	0.591976	-2.598247
H	-0.865856	2.319870	-2.727537
H	-3.074772	0.169294	-0.928755
H	-3.499428	1.706623	-1.654659
H	2.512515	1.033886	-0.063460
H	1.616962	0.635888	1.402579
H	-4.912174	1.410934	0.230622
H	-3.821649	2.722648	0.587927
H	1.297996	-0.781036	-2.531879
H	-4.191812	1.176924	2.537253
H	-3.458462	-0.142140	1.629437
H	-2.490553	1.242598	2.099536
H	0.160665	-3.841377	1.148446
H	1.565542	-3.199461	-2.843375
H	0.072828	2.583846	2.396386
H	1.670743	5.580594	0.021121

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	1.730565
Cl2	C21	1.723584
O3	C9	1.422287
O3	C8	1.398113
O4	C10	1.408303
O4	C8	1.392546
N5	C12	1.434597
N5	C20	1.342207
N5	N6	1.336348
N6	C22	1.309471
N7	C22	1.351065
N7	C20	1.307412
C8	C12	1.536172
C8	C13	1.526417
C9	C10	1.522396
C9	C11	1.515408
C9	H23	1.098814
C10	H24	1.098724
C10	H25	1.089450
C11	C14	1.526504
C11	H27	1.095470
C11	H26	1.094792
C12	H29	1.089389
C12	H28	1.088999
C13	C15	1.393992
C13	C16	1.391270
C14	C17	1.523029
C14	H31	1.094222
C14	H30	1.092922
C15	C18	1.386736
C16	C19	1.384096
C16	H32	1.080938
C17	H34	1.090699
C17	H33	1.090260
C17	H35	1.088211
C18	C21	1.383615
C18	H36	1.080648
C19	C21	1.383414
C19	H37	1.080766
C20	H38	1.078888
C22	H39	1.078816

Total SCF energy

	Value	Units
Total Energy	-1817.01754339	Eh
Nuclear Repulsion	2193.50886657	Eh
Electronic Energy	-4010.52640996	Eh
One Electron Energy	-6852.13625485	Eh
Two Electron Energy	2841.60984489	Eh
Potential Energy	-3628.93700539	Eh
Kinetic Energy	1811.91946200	Eh
Virial Ratio	2.00281364
Dispersion correction	-0.023091271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.02066	19.43816	-0.58250
y	24.16999	-24.91418	-0.74419
z	-2.87601	2.16046	-0.71555
μ [Debye]			3.01301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01754339	Eh
Nuclear Repulsion	2193.50886657	Eh
Dispersion correction	-0.023091271	Eh

Report data

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