propiconazole_RS_CONF16_gas

Title:	propiconazole_RS_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207068
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_CONF16_gas
Cl	0.799922	-0.790576	-2.183810
Cl	5.668647	-0.700081	-0.030868
O	-1.041980	-0.477987	0.092108
O	-0.496621	0.880549	1.797230
N	-1.959469	2.080703	-0.404223
N	-2.514923	2.884676	0.508290
N	-4.097917	1.928196	-0.762084
C	-0.217319	0.580743	0.460464
C	-1.563046	-1.091843	1.259907
C	-1.553414	0.062938	2.251030
C	-2.932233	-1.668300	0.973913
C	-0.551906	1.801623	-0.416437
C	1.259283	0.228703	0.316807
C	-2.930476	-2.774180	-0.074420
C	1.786742	-0.374051	-0.824443
C	2.148191	0.539841	1.341312
C	-4.326641	-3.321256	-0.332404
C	3.138535	-0.663617	-0.935605
C	3.500942	0.262724	1.252469
C	-2.919960	1.510345	-1.146635
C	3.988201	-0.342592	0.107646
C	-3.794596	2.765995	0.253312
H	-0.881455	-1.888491	1.592153
H	-2.500038	0.614743	2.241790
H	-1.347233	-0.257645	3.273463
H	-3.602666	-0.860066	0.663984
H	-3.334507	-2.059154	1.914789
H	-0.237717	1.630957	-1.445337
H	-0.020915	2.674774	-0.041362
H	-2.270417	-3.584141	0.249444
H	-2.507569	-2.392807	-1.006106
H	1.769513	1.009495	2.237461
H	-4.762782	-3.746808	0.572801
H	-4.999239	-2.536954	-0.682707
H	-4.312733	-4.104767	-1.089680
H	3.520356	-1.135528	-1.829576
H	4.166705	0.514607	2.065648
H	-2.711737	0.812773	-1.942580
H	-4.538524	3.310270	0.813636

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	1.730660
Cl2	C21	1.723625
O3	C9	1.418479
O3	C8	1.391640
O4	C10	1.411111
O4	C8	1.398155
N5	C12	1.435015
N5	C20	1.341278
N5	N6	1.337005
N6	C22	1.310214
N7	C22	1.350903
N7	C20	1.307693
C8	C12	1.539952
C8	C13	1.524770
C9	C10	1.521820
C9	C11	1.512868
C9	H23	1.099819
C10	H24	1.095751
C10	H25	1.091171
C11	C14	1.523803
C11	H27	1.095372
C11	H26	1.094887
C12	H28	1.089255
C12	H29	1.088589
C13	C15	1.394266
C13	C16	1.391609
C14	C17	1.521553
C14	H30	1.093893
C14	H31	1.091941
C15	C18	1.386921
C16	C19	1.383699
C16	H32	1.080303
C17	H33	1.091196
C17	H34	1.090977
C17	H35	1.089748
C18	C21	1.383243
C18	H36	1.080588
C19	C21	1.383636
C19	H37	1.080715
C20	H38	1.078653
C22	H39	1.078715

Total SCF energy

	Value	Units
Total Energy	-1817.02011500	Eh
Nuclear Repulsion	2174.17041700	Eh
Electronic Energy	-3991.19053200	Eh
One Electron Energy	-6813.50274624	Eh
Two Electron Energy	2822.31221424	Eh
Potential Energy	-3628.94469737	Eh
Kinetic Energy	1811.92458237	Eh
Virial Ratio	2.00281222
Dispersion correction	-0.022382969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.40796	35.89081	0.48285
y	-9.53249	8.84949	-0.68299
z	9.95867	-9.44124	0.51743
μ [Debye]			2.49997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.020115	Eh
Final Single Point Energy	-1817.04249797
Nuclear Repulsion	2174.170417	Eh
Dispersion correction	-0.022382969	Eh

Report data

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