propiconazole_RR_CONF189_gas

Title:	propiconazole_RR_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207401
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_CONF189_gas
Cl	0.199237	-1.026184	2.510521
Cl	0.464923	-5.320340	-0.627027
O	-0.711550	1.123532	0.704143
O	0.105981	1.236269	-1.386901
N	1.769937	2.645543	0.344440
N	1.228568	3.440260	1.272177
N	2.059930	4.661879	-0.416322
C	0.327107	0.700087	-0.115990
C	-1.607496	1.969841	0.007510
C	-0.880693	2.245026	-1.310657
C	-2.981156	1.332183	-0.139034
C	1.679661	1.214189	0.420753
C	0.365169	-0.820682	-0.212889
C	-3.021333	-0.008181	-0.862662
C	0.308613	-1.652769	0.903954
C	0.471892	-1.431546	-1.458501
C	-4.441971	-0.539816	-0.992656
C	0.337628	-3.034644	0.781716
C	0.505739	-2.806890	-1.604208
C	2.255370	3.391849	-0.659166
C	0.433272	-3.603316	-0.475101
C	1.428594	4.637412	0.777482
H	-1.707210	2.893870	0.584242
H	-1.534212	2.160956	-2.181528
H	-0.424954	3.239990	-1.324788
H	-3.622508	2.054025	-0.657874
H	-3.415515	1.213884	0.858016
H	2.487249	0.789092	-0.177362
H	1.825441	0.907117	1.454402
H	-2.413529	-0.735783	-0.321391
H	-2.577900	0.076257	-1.859468
H	0.516775	-0.815282	-2.344333
H	-4.459577	-1.503211	-1.502419
H	-4.902822	-0.678736	-0.013438
H	-5.076110	0.144524	-1.558932
H	0.283405	-3.656661	1.663605
H	0.582241	-3.251936	-2.585998
H	2.735224	2.969340	-1.528339
H	1.114737	5.527540	1.299610

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	1.727897
Cl2	C21	1.724023
O3	C9	1.415717
O3	C8	1.389508
O4	C10	1.413128
O4	C8	1.396998
N5	C12	1.436227
N5	C20	1.341582
N5	N6	1.336170
N6	C22	1.310689
N7	C22	1.350686
N7	C20	1.307726
C8	C12	1.543307
C8	C13	1.524328
C9	C10	1.530207
C9	C11	1.521521
C9	H23	1.093797
C10	H25	1.094464
C10	H24	1.092049
C11	C14	1.523754
C11	H26	1.096168
C11	H27	1.093970
C12	H28	1.091168
C12	H29	1.088106
C13	C15	1.393882
C13	C16	1.391436
C14	C17	1.522415
C14	H31	1.094251
C14	H30	1.091698
C15	C18	1.387574
C16	C19	1.383455
C16	H32	1.080044
C17	H35	1.091385
C17	H34	1.091123
C17	H33	1.090091
C18	C21	1.382796
C18	H36	1.080543
C19	C21	1.383629
C19	H37	1.080662
C20	H38	1.078997
C22	H39	1.078634

Total SCF energy

	Value	Units
Total Energy	-1817.01535220	Eh
Nuclear Repulsion	2196.95690075	Eh
Electronic Energy	-4013.97225295	Eh
One Electron Energy	-6859.11588926	Eh
Two Electron Energy	2845.14363631	Eh
Potential Energy	-3628.93387418	Eh
Kinetic Energy	1811.91852198	Eh
Virial Ratio	2.00281295
Dispersion correction	-0.023376798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.42496	20.01200	-0.41297
y	19.48585	-19.92949	-0.44364
z	-12.21616	11.44906	-0.76710
μ [Debye]			2.48498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0153522	Eh
Final Single Point Energy	-1817.038729
Nuclear Repulsion	2196.95690075	Eh
Dispersion correction	-0.023376798	Eh

Report data

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