propiconazole_RS_CONF2_gas

Title:	propiconazole_RS_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207057
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_RS_CONF2_gas
Cl	0.679132	-1.860706	-1.784388
Cl	4.994089	0.921869	-0.373368
O	-1.198484	-1.575350	0.447110
O	-1.328706	0.335527	1.598526
N	-1.404354	1.820402	-0.896075
N	-0.539736	2.241566	-1.823970
N	-1.237137	3.961420	-0.566311
C	-0.891986	-0.213080	0.390217
C	-1.498848	-1.948041	1.784972
C	-1.170632	-0.677765	2.569216
C	-2.951078	-2.378839	1.907647
C	-1.706166	0.424394	-0.741469
C	0.602827	0.022691	0.196151
C	-3.330745	-3.534951	0.991634
C	1.366260	-0.660246	-0.747951
C	1.241920	1.011296	0.937055
C	-4.789034	-3.940214	1.148636
C	2.714900	-0.392191	-0.923507
C	2.585569	1.300061	0.778285
C	-1.805539	2.860515	-0.148873
C	3.316989	0.586401	-0.153595
C	-0.471164	3.528138	-1.590571
H	-0.840539	-2.775028	2.072136
H	-1.860465	-0.483435	3.390888
H	-0.148525	-0.695525	2.965087
H	-3.602280	-1.518471	1.713118
H	-3.130319	-2.667648	2.949645
H	-2.768138	0.297251	-0.522846
H	-1.489446	-0.069589	-1.685792
H	-2.685805	-4.393295	1.203275
H	-3.135655	-3.258122	-0.046059
H	0.672794	1.583027	1.656502
H	-5.044659	-4.768024	0.487761
H	-5.010011	-4.254742	2.169728
H	-5.457885	-3.112007	0.909191
H	3.284085	-0.938307	-1.661842
H	3.052882	2.075504	1.368246
H	-2.500929	2.765621	0.670243
H	0.149524	4.180611	-2.183783

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	1.728424
Cl2	C21	1.724385
O3	C9	1.420912
O3	C8	1.397483
O4	C10	1.412086
O4	C8	1.397034
N5	C12	1.436604
N5	C20	1.342049
N5	N6	1.336388
N6	C22	1.309368
N7	C22	1.350391
N7	C20	1.307412
C8	C12	1.532963
C8	C13	1.525685
C9	C10	1.528517
C9	C11	1.519739
C9	H23	1.095327
C10	H25	1.096235
C10	H24	1.090311
C11	C14	1.523096
C11	H26	1.096421
C11	H27	1.096037
C12	H28	1.091671
C12	H29	1.087535
C13	C15	1.393040
C13	C16	1.390942
C14	C17	1.521675
C14	H30	1.094301
C14	H31	1.091559
C15	C18	1.386183
C16	C19	1.383469
C16	H32	1.080918
C17	H35	1.091156
C17	H34	1.091049
C17	H33	1.089665
C18	C21	1.383083
C18	H36	1.080441
C19	C21	1.382999
C19	H37	1.080624
C20	H38	1.078667
C22	H39	1.078367

Total SCF energy

	Value	Units
Total Energy	-1817.01809635	Eh
Nuclear Repulsion	2183.24153014	Eh
Electronic Energy	-4000.25962648	Eh
One Electron Energy	-6831.88168704	Eh
Two Electron Energy	2831.62206056	Eh
Potential Energy	-3628.94066777	Eh
Kinetic Energy	1811.92257142	Eh
Virial Ratio	2.00281222
Dispersion correction	-0.022134299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.44869	35.65213	-0.79657
y	-15.35527	14.20098	-1.15430
z	17.30636	-16.01192	1.29444
μ [Debye]			4.85109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01809635	Eh
Final Single Point Energy	-1817.04023065
Nuclear Repulsion	2183.24153014	Eh
Dispersion correction	-0.022134299	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License