propiconazole_RR_CONF132_gas

Title:	propiconazole_RR_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434920
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF132_gas
Cl	-0.249411	-1.373993	2.004811
Cl	1.293666	-5.357588	-1.176873
O	-0.894589	0.805866	0.155393
O	0.383096	1.210570	-1.647215
N	1.253079	2.566376	0.691710
N	0.584675	2.986707	1.770172
N	1.058794	4.714775	0.420728
C	0.355525	0.562277	-0.404430
C	-1.615647	1.725227	-0.650770
C	-0.948131	1.525316	-2.001123
C	-3.098351	1.416240	-0.622178
C	1.478911	1.168546	0.451685
C	0.572879	-0.938169	-0.566484
C	-3.819338	1.846495	0.653000
C	0.324753	-1.860245	0.449865
C	1.067997	-1.431847	-1.768927
C	-3.326200	1.186573	1.934740
C	0.543921	-3.217531	0.266577
C	1.293875	-2.781827	-1.974918
C	1.520559	3.611124	-0.107263
C	1.024710	-3.670065	-0.949139
C	0.494245	4.277915	1.567581
H	-1.445829	2.751227	-0.293861
H	-1.416539	0.706522	-2.563196
H	-0.943512	2.421550	-2.621196
H	-3.235807	0.345035	-0.799073
H	-3.560828	1.931823	-1.470716
H	2.433954	1.037211	-0.059358
H	1.539033	0.669559	1.416280
H	-4.883542	1.633935	0.522983
H	-3.744458	2.933674	0.752154
H	1.278745	-0.741313	-2.573030
H	-3.980175	1.445566	2.767982
H	-3.316426	0.099533	1.846285
H	-2.317273	1.501033	2.197222
H	0.339192	-3.911618	1.069139
H	1.674125	-3.135295	-2.922742
H	2.051023	3.518360	-1.041861
H	0.011122	4.931344	2.277006

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	1.727415
Cl2	C21	1.723930
O3	C9	1.419524
O3	C8	1.391231
O4	C8	1.401984
O4	C10	1.412969
N5	C12	1.436155
N5	N6	1.336609
N5	C20	1.342163
N6	C22	1.310129
N7	C22	1.350864
N7	C20	1.307688
C8	C13	1.524743
C8	C12	1.537040
C9	H23	1.099499
C9	C10	1.519538
C9	C11	1.514827
C10	H25	1.089838
C10	H24	1.098069
C11	H26	1.094379
C11	H27	1.095321
C11	C14	1.526768
C12	H29	1.087679
C12	H28	1.091110
C13	C16	1.390945
C13	C15	1.394545
C14	H31	1.094256
C14	H30	1.092985
C14	C17	1.523660
C15	C18	1.387031
C16	C19	1.384160
C16	H32	1.080663
C17	H35	1.088906
C17	H34	1.090677
C17	H33	1.090437
C18	H36	1.080637
C18	C21	1.383442
C19	H37	1.080694
C19	C21	1.383343
C20	H38	1.078643
C22	H39	1.078731

Total SCF energy

	Value	Units
Total Energy	-1817.01794071	Eh
Nuclear Repulsion	2194.98038994	Eh
Electronic Energy	-4011.99833065	Eh
One Electron Energy	-6855.30821685	Eh
Two Electron Energy	2843.30988620	Eh
Potential Energy	-3628.93094552	Eh
Kinetic Energy	1811.91300481	Eh
Virial Ratio	2.00281743
Dispersion correction	-0.023113562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.70878	19.55703	-0.15175
y	26.26320	-26.68780	-0.42460
z	-2.50740	1.41242	-1.09498
μ [Debye]			3.00997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01794071	Eh
Final Single Point Energy	-1817.04105428
Nuclear Repulsion	2194.98038994	Eh
Dispersion correction	-0.023113562	Eh

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