propiconazole_RS_CONF134_gas

Title:	propiconazole_RS_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434699
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_RS_CONF134_gas
Cl	1.642290	2.144057	1.313748
Cl	5.599853	-1.005392	-0.349998
O	-1.031581	-0.963783	-0.576780
O	-0.782055	0.471443	1.113675
N	-2.070658	1.622478	-1.127149
N	-2.872902	1.144235	-2.083129
N	-4.062807	2.276533	-0.556002
C	-0.330724	0.171048	-0.167819
C	-1.661829	-1.574719	0.544488
C	-1.108332	-0.761228	1.715686
C	-3.174895	-1.502604	0.401783
C	-0.665580	1.331349	-1.112298
C	1.174350	-0.099228	-0.186970
C	-3.923975	-2.365540	1.415038
C	2.107913	0.721754	0.444527
C	1.664507	-1.197185	-0.887538
C	-3.780127	-3.865177	1.184766
C	3.466804	0.446756	0.400512
C	3.015607	-1.489552	-0.950571
C	-2.798735	2.291649	-0.219983
C	3.911547	-0.662510	-0.296231
C	-4.053942	1.562782	-1.702711
H	-1.331131	-2.616463	0.598631
H	-1.838483	-0.579208	2.504586
H	-0.223381	-1.230806	2.161405
H	-3.445872	-1.809997	-0.611579
H	-3.494415	-0.461278	0.501029
H	-0.368641	1.068525	-2.125964
H	-0.111884	2.223204	-0.819953
H	-4.982302	-2.100348	1.371266
H	-3.606624	-2.117786	2.433611
H	0.965505	-1.844413	-1.397855
H	-4.105984	-4.139548	0.180183
H	-2.751435	-4.209722	1.299309
H	-4.386343	-4.430681	1.892264
H	4.167667	1.095507	0.906274
H	3.364808	-2.351639	-1.500900
H	-2.369103	2.766029	0.648047
H	-4.943535	1.350438	-2.274706

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	1.730692
Cl2	C21	1.723611
O3	C8	1.395095
O3	C9	1.423972
O4	C8	1.391461
O4	C10	1.410089
N5	N6	1.336492
N5	C20	1.341952
N5	C12	1.434999
N6	C22	1.309487
N7	C20	1.308058
N7	C22	1.350726
C8	C13	1.529269
C8	C12	1.533123
C9	H23	1.094314
C9	C11	1.521491
C9	C10	1.529651
C10	H25	1.096498
C10	H24	1.090236
C11	H27	1.093756
C11	H26	1.093079
C11	C14	1.527241
C12	H28	1.088470
C12	H29	1.089702
C13	C15	1.394396
C13	C16	1.391603
C14	H31	1.095256
C14	H30	1.091924
C14	C17	1.524017
C15	C18	1.387136
C16	C19	1.383807
C16	H32	1.080709
C17	H34	1.090889
C17	H33	1.091169
C17	H35	1.089883
C18	H36	1.080686
C18	C21	1.383372
C19	H37	1.080739
C19	C21	1.383787
C20	H38	1.078469
C22	H39	1.078723

Total SCF energy

	Value	Units
Total Energy	-1817.01787531	Eh
Nuclear Repulsion	2164.02794536	Eh
Electronic Energy	-3981.04582067	Eh
One Electron Energy	-6793.16421986	Eh
Two Electron Energy	2812.11839919	Eh
Potential Energy	-3628.93346516	Eh
Kinetic Energy	1811.91558985	Eh
Virial Ratio	2.00281596
Dispersion correction	-0.022364191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.35627	37.91628	0.56001
y	-19.68196	18.73517	-0.94679
z	3.99341	-3.47537	0.51803
μ [Debye]			3.09055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01787531	Eh
Final Single Point Energy	-1817.0402395
Nuclear Repulsion	2164.02794536	Eh
Dispersion correction	-0.022364191	Eh

Report data

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