propiconazole_RS_CONF85_water

Title:	propiconazole_RS_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206866
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_CONF85_water
Cl	1.659869	2.222394	1.075717
Cl	5.625299	-1.124598	-0.128243
O	-1.019691	-1.013850	-0.574437
O	-0.729347	0.511612	1.054619
N	-1.950724	1.628036	-1.205311
N	-2.928652	0.992743	-1.857590
N	-3.783520	2.547744	-0.482405
C	-0.288244	0.118833	-0.219019
C	-1.662549	-1.548145	0.579722
C	-1.813252	-0.313148	1.450344
C	-2.968102	-2.201457	0.183120
C	-0.577175	1.206278	-1.267298
C	1.207670	-0.171546	-0.172499
C	-3.723377	-2.755579	1.385479
C	2.136251	0.706238	0.386066
C	1.698711	-1.347985	-0.728757
C	-5.009998	-3.455660	0.977548
C	3.492909	0.421916	0.405120
C	3.048544	-1.658521	-0.722861
C	-2.477276	2.536923	-0.382258
C	3.935767	-0.766023	-0.149636
C	-4.000477	1.580274	-1.395028
H	-1.003683	-2.280575	1.063521
H	-2.772193	0.190929	1.277857
H	-1.724187	-0.525804	2.515304
H	-2.766886	-3.011502	-0.523582
H	-3.588106	-1.466536	-0.339830
H	-0.365100	0.826404	-2.265130
H	0.054130	2.078547	-1.110497
H	-3.959751	-1.946882	2.083520
H	-3.083073	-3.453849	1.931845
H	1.013972	-2.050331	-1.181695
H	-5.682371	-2.774724	0.452713
H	-4.809385	-4.297306	0.312424
H	-5.545004	-3.841682	1.845579
H	4.190207	1.119633	0.847372
H	3.394347	-2.583784	-1.161362
H	-1.878842	3.175376	0.247817
H	-4.985739	1.304289	-1.736466

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	1.732422
Cl2	C21	1.727296
O3	C9	1.425069
O3	C8	1.394384
O4	C10	1.418336
O4	C8	1.403923
N5	C12	1.438179
N5	N6	1.336192
N5	C20	1.334447
N6	C22	1.306891
N7	C22	1.347572
N7	C20	1.310122
C8	C12	1.537825
C8	C13	1.524547
C9	C10	1.518523
C9	C11	1.512805
C9	H23	1.097552
C10	H24	1.097002
C10	H25	1.089631
C11	C14	1.524191
C11	H27	1.094528
C11	H26	1.093658
C12	H28	1.088554
C12	H29	1.088111
C13	C15	1.394547
C13	C16	1.390882
C14	C17	1.520498
C14	H30	1.094132
C14	H31	1.093657
C15	C18	1.386262
C16	C19	1.385105
C16	H32	1.080421
C17	H33	1.091426
C17	H34	1.091331
C17	H35	1.090285
C18	C21	1.383863
C18	H36	1.081027
C19	C21	1.382861
C19	H37	1.080729
C20	H38	1.078304
C22	H39	1.078651

Solvation input


CPCM Dielectric	-0.02643468Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1817.03578158	Eh
Nuclear Repulsion	2154.40090292	Eh
Electronic Energy	-3971.43668450	Eh
One Electron Energy	-6774.16722489	Eh
Two Electron Energy	2802.73054039	Eh
Potential Energy	-3628.96457590	Eh
Kinetic Energy	1811.92879432	Eh
Virial Ratio	2.00281854
Dispersion correction	-0.021839126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.94520	41.50612	0.56092
y	-19.46071	18.30647	-1.15425
z	2.71692	-2.33725	0.37967
μ [Debye]			3.40171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03578158	Eh
Final Single Point Energy	-1817.0576207
CPCM Dielectric	-0.02643468	Eh
Nuclear Repulsion	2154.40090292	Eh
Dispersion correction	-0.021839126	Eh

Report data

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