propiconazole_RR_CONF154_gas

Title:	propiconazole_RR_CONF154_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207419
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_CONF154_gas
Cl	2.136057	-0.692251	-1.961103
Cl	0.703694	-5.415113	0.037674
O	-0.853491	0.969366	0.982941
O	0.029319	1.177033	-1.060616
N	1.432347	2.651350	0.887306
N	2.012164	3.422865	-0.036275
N	0.877642	4.680594	1.433342
C	0.247841	0.614617	0.188462
C	-1.896945	1.475454	0.155924
C	-1.363703	1.204663	-1.248991
C	-3.220530	0.806600	0.467010
C	1.508160	1.220044	0.817165
C	0.373422	-0.907407	0.119687
C	-4.368280	1.396654	-0.345870
C	1.190214	-1.558882	-0.804798
C	-0.321078	-1.702612	1.026259
C	-5.706259	0.751681	-0.016087
C	1.292479	-2.942166	-0.835054
C	-0.232039	-3.083647	1.017577
C	0.752928	3.419096	1.753923
C	0.576623	-3.696584	0.076972
C	1.654533	4.627852	0.329439
H	-1.979151	2.555809	0.330976
H	-1.736580	0.246304	-1.638203
H	-1.602301	1.987663	-1.967313
H	-3.438662	0.917629	1.532967
H	-3.139504	-0.268282	0.273551
H	2.393040	0.962344	0.239698
H	1.628298	0.808493	1.820539
H	-4.168240	1.282195	-1.415780
H	-4.426915	2.473845	-0.163750
H	-0.954554	-1.227218	1.761153
H	-5.693419	-0.318279	-0.228008
H	-5.955639	0.874767	1.038803
H	-6.514402	1.193166	-0.598571
H	1.927865	-3.421431	-1.566051
H	-0.786165	-3.673745	1.733621
H	0.201686	3.020361	2.590721
H	1.973159	5.504211	-0.212666

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	1.727052
Cl2	C21	1.723669
O3	C9	1.424387
O3	C8	1.403558
O4	C10	1.405973
O4	C8	1.387177
N5	C12	1.435028
N5	C20	1.342412
N5	N6	1.335824
N6	C22	1.309061
N7	C22	1.350905
N7	C20	1.307556
C8	C12	1.533041
C8	C13	1.528744
C9	C10	1.526912
C9	C11	1.515262
C9	H23	1.097528
C10	H24	1.099534
C10	H25	1.089038
C11	C14	1.525211
C11	H27	1.095154
C11	H26	1.093697
C12	H29	1.091131
C12	H28	1.087607
C13	C15	1.395078
C13	C16	1.391601
C14	C17	1.521491
C14	H30	1.094452
C14	H31	1.094050
C15	C18	1.387389
C16	C19	1.383930
C16	H32	1.080445
C17	H34	1.090932
C17	H33	1.090821
C17	H35	1.089629
C18	C21	1.383253
C18	H36	1.080633
C19	C21	1.383605
C19	H37	1.080736
C20	H38	1.078466
C22	H39	1.078613

Total SCF energy

	Value	Units
Total Energy	-1817.01845346	Eh
Nuclear Repulsion	2148.90424406	Eh
Electronic Energy	-3965.92269752	Eh
One Electron Energy	-6762.86555311	Eh
Two Electron Energy	2796.94285559	Eh
Potential Energy	-3628.93877929	Eh
Kinetic Energy	1811.92032584	Eh
Virial Ratio	2.00281366
Dispersion correction	-0.021317651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.12474	32.84848	-1.27626
y	20.36855	-21.31024	-0.94169
z	5.96195	-5.70661	0.25534
μ [Debye]			4.08337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01845346	Eh
Final Single Point Energy	-1817.03977111
Nuclear Repulsion	2148.90424406	Eh
Dispersion correction	-0.021317651	Eh

Report data

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