propiconazole_RR_CONF121_gas

Title:	propiconazole_RR_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207441
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_CONF121_gas
Cl	0.406606	-1.060947	2.427459
Cl	0.584204	-5.285708	-0.809893
O	-0.550714	1.158898	0.732451
O	0.101739	1.293899	-1.407871
N	1.817845	2.676046	0.346640
N	1.588021	3.328854	1.489290
N	1.823544	4.778490	-0.206257
C	0.414814	0.724802	-0.163607
C	-1.709884	1.533253	0.013097
C	-1.110459	2.018292	-1.304695
C	-2.706306	0.389738	-0.128278
C	1.791381	1.242527	0.281552
C	0.453806	-0.796907	-0.294510
C	-4.063306	0.854468	-0.643830
C	0.450376	-1.653529	0.805275
C	0.522430	-1.380632	-1.556213
C	-5.058978	-0.289744	-0.765457
C	0.487954	-3.032046	0.651976
C	0.564807	-2.752145	-1.733528
C	1.950688	3.557817	-0.657038
C	0.541478	-3.572958	-0.619708
C	1.604066	4.582667	1.112570
H	-2.173837	2.354271	0.566533
H	-1.736892	1.794964	-2.171055
H	-0.907276	3.093512	-1.289986
H	-2.830105	-0.079362	0.851716
H	-2.306443	-0.384318	-0.791482
H	2.544981	0.898085	-0.428340
H	2.049741	0.854729	1.264616
H	-3.952554	1.338257	-1.619382
H	-4.465506	1.619970	0.026743
H	0.533458	-0.743540	-2.428680
H	-6.024956	0.058809	-1.129978
H	-4.700886	-1.053641	-1.456878
H	-5.224297	-0.772655	0.198434
H	0.475047	-3.673228	1.521687
H	0.612427	-3.175239	-2.726836
H	2.142096	3.266588	-1.677840
H	1.456835	5.388721	1.813803

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	1.727585
Cl2	C21	1.723806
O3	C9	1.414668
O3	C8	1.386940
O4	C10	1.415915
O4	C8	1.403595
N5	C12	1.435240
N5	C20	1.342586
N5	N6	1.335899
N6	C22	1.309283
N7	C22	1.351230
N7	C20	1.307445
C8	C12	1.536601
C8	C13	1.527827
C9	C10	1.526810
C9	C11	1.523309
C9	H23	1.093442
C10	H25	1.094348
C10	H24	1.092187
C11	C14	1.524210
C11	H27	1.094940
C11	H26	1.093512
C12	H28	1.091100
C12	H29	1.087912
C13	C15	1.394037
C13	C16	1.391883
C14	C17	1.521636
C14	H30	1.094541
C14	H31	1.094270
C15	C18	1.387524
C16	C19	1.383577
C16	H32	1.080373
C17	H34	1.090794
C17	H35	1.090697
C17	H33	1.089715
C18	C21	1.382979
C18	H36	1.080592
C19	C21	1.383789
C19	H37	1.080711
C20	H38	1.078651
C22	H39	1.078484

Total SCF energy

	Value	Units
Total Energy	-1817.01678619	Eh
Nuclear Repulsion	2172.32323279	Eh
Electronic Energy	-3989.34001898	Eh
One Electron Energy	-6809.78254148	Eh
Two Electron Energy	2820.44252250	Eh
Potential Energy	-3628.93975825	Eh
Kinetic Energy	1811.92297206	Eh
Virial Ratio	2.00281128
Dispersion correction	-0.022138970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.53476	23.75429	-0.78047
y	18.99495	-19.70754	-0.71259
z	-11.05272	10.13365	-0.91907
μ [Debye]			3.55998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01678619	Eh
Final Single Point Energy	-1817.03892516
Nuclear Repulsion	2172.32323279	Eh
Dispersion correction	-0.022138970	Eh

Report data

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