propiconazole_RR_CONF162_gas

Title:	propiconazole_RR_CONF162_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207412
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_RR_CONF162_gas
Cl	0.686053	0.070713	-2.843086
Cl	1.572706	-4.227634	0.170795
O	-1.405959	1.664880	0.823670
O	-1.360017	1.633854	-1.404511
N	1.599478	2.117888	0.654860
N	1.449600	2.391220	1.953397
N	3.371157	1.287349	1.600637
C	-0.579817	1.408142	-0.274135
C	-2.766838	1.563965	0.421542
C	-2.658851	1.212355	-1.065329
C	-3.528373	0.543174	1.244876
C	0.576879	2.418442	-0.305861
C	-0.051435	-0.026181	-0.207444
C	-5.004213	0.484076	0.865061
C	0.516174	-0.686741	-1.294812
C	-0.060156	-0.700454	1.010386
C	-5.783415	-0.509717	1.713791
C	1.008964	-1.979087	-1.187824
C	0.435130	-1.984839	1.145854
C	2.747731	1.449766	0.463777
C	0.958952	-2.622785	0.035256
C	2.535131	1.879337	2.479923
H	-3.228381	2.550586	0.551350
H	-2.782265	0.132971	-1.228937
H	-3.373784	1.740974	-1.694757
H	-3.434410	0.794517	2.304990
H	-3.071696	-0.443560	1.114499
H	0.186818	3.417752	-0.115720
H	1.029884	2.409265	-1.296530
H	-5.109410	0.213445	-0.190416
H	-5.448784	1.478871	0.966801
H	-0.456840	-0.197981	1.880841
H	-5.379990	-1.518184	1.612424
H	-5.741911	-0.244115	2.771028
H	-6.833209	-0.544067	1.423321
H	1.433377	-2.471082	-2.051285
H	0.418857	-2.479593	2.106444
H	3.076563	1.111406	-0.507407
H	2.737317	1.942376	3.537676

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	1.731978
Cl2	C21	1.723544
O3	C9	1.422632
O3	C8	1.397713
O4	C10	1.407009
O4	C8	1.391908
N5	C12	1.434931
N5	C20	1.342157
N5	N6	1.335430
N6	C22	1.310584
N7	C22	1.350012
N7	C20	1.306710
C8	C12	1.536118
C8	C13	1.530006
C9	C10	1.531691
C9	C11	1.516519
C9	H23	1.096947
C10	H24	1.098667
C10	H25	1.089379
C11	C14	1.525076
C11	H27	1.095078
C11	H26	1.093547
C12	H28	1.089459
C12	H29	1.089368
C13	C15	1.393158
C13	C16	1.392060
C14	C17	1.521553
C14	H30	1.094687
C14	H31	1.094354
C15	C18	1.387244
C16	C19	1.383223
C16	H32	1.080523
C17	H33	1.090886
C17	H34	1.090879
C17	H35	1.089780
C18	C21	1.383030
C18	H36	1.080625
C19	C21	1.383760
C19	H37	1.080638
C20	H38	1.079730
C22	H39	1.078747

Total SCF energy

	Value	Units
Total Energy	-1817.01604948	Eh
Nuclear Repulsion	2196.38622055	Eh
Electronic Energy	-4013.40227002	Eh
One Electron Energy	-6857.96192399	Eh
Two Electron Energy	2844.55965396	Eh
Potential Energy	-3628.93861291	Eh
Kinetic Energy	1811.92256343	Eh
Virial Ratio	2.00281109
Dispersion correction	-0.022840341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.82714	33.20801	-1.61913
y	12.13346	-12.08773	0.04573
z	13.05223	-13.51019	-0.45796
μ [Debye]			4.27853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01604948	Eh
Final Single Point Energy	-1817.03888982
Nuclear Repulsion	2196.38622055	Eh
Dispersion correction	-0.022840341	Eh

Report data

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