propiconazole_RS_CONF15_water

Title:	propiconazole_RS_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206966
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_CONF15_water
Cl	0.679123	-1.337097	-2.292782
Cl	4.843503	0.927872	0.138310
O	-1.463624	-1.479059	-0.264610
O	-1.652768	0.101949	1.283848
N	-1.263165	2.105621	-0.898790
N	-0.265806	2.538200	-1.676784
N	-0.739624	4.054834	-0.092407
C	-1.102485	-0.164125	0.026692
C	-1.599815	-2.200244	0.960437
C	-1.521528	-1.099092	2.028851
C	-2.905474	-2.972326	0.951340
C	-1.765442	0.759695	-1.001405
C	0.412168	0.040685	0.053035
C	-3.036993	-3.901405	2.152027
C	1.266390	-0.429950	-0.940520
C	0.977881	0.812318	1.064009
C	-4.337526	-4.689218	2.132787
C	2.628352	-0.169862	-0.919380
C	2.331877	1.095004	1.107918
C	-1.520901	3.012200	0.046450
C	3.148150	0.593206	0.110761
C	0.007410	3.705561	-1.157610
H	-0.760363	-2.895486	1.065065
H	-2.333466	-1.139011	2.754898
H	-0.572957	-1.128891	2.572415
H	-2.962197	-3.564630	0.033355
H	-3.743975	-2.268183	0.929506
H	-2.844105	0.760061	-0.844852
H	-1.572480	0.407915	-2.011741
H	-2.980490	-3.325811	3.080670
H	-2.189453	-4.592431	2.171093
H	0.348068	1.214601	1.845036
H	-4.416983	-5.301178	1.232502
H	-4.410155	-5.356589	2.992057
H	-5.203790	-4.025769	2.157262
H	3.269190	-0.551840	-1.701589
H	2.735350	1.697893	1.909000
H	-2.287517	2.884132	0.793673
H	0.776096	4.338995	-1.571517

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	1.731014
Cl2	C21	1.728289
O3	C9	1.428074
O3	C8	1.394392
O4	C10	1.419420
O4	C8	1.397873
N5	C12	1.440253
N5	N6	1.336834
N5	C20	1.334838
N6	C22	1.306492
N7	C22	1.347111
N7	C20	1.310252
C8	C12	1.532951
C8	C13	1.528664
C9	C10	1.536285
C9	C11	1.516885
C9	H23	1.094983
C10	H25	1.093680
C10	H24	1.089945
C11	C14	1.523855
C11	H27	1.095161
C11	H26	1.093955
C12	H28	1.089965
C12	H29	1.087089
C13	C15	1.392244
C13	C16	1.391947
C14	C17	1.520660
C14	H30	1.094020
C14	H31	1.093711
C15	C18	1.386735
C16	C19	1.383887
C16	H32	1.080971
C17	H33	1.091477
C17	H35	1.091411
C17	H34	1.090415
C18	C21	1.383349
C18	H36	1.080940
C19	C21	1.382905
C19	H37	1.080740
C20	H38	1.078167
C22	H39	1.078627

Solvation input


CPCM Dielectric	-0.02699766Eh
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	-1817.03405999	Eh
Nuclear Repulsion	2183.48528302	Eh
Electronic Energy	-4000.51934302	Eh
One Electron Energy	-6832.66869452	Eh
Two Electron Energy	2832.14935150	Eh
Potential Energy	-3628.96317541	Eh
Kinetic Energy	1811.92911542	Eh
Virial Ratio	2.00281741
Dispersion correction	-0.022316975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.83701	33.58629	-1.25072
y	-20.65941	18.99811	-1.66130
z	19.24002	-17.67045	1.56957
μ [Debye]			6.62224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03405999	Eh
Final Single Point Energy	-1817.05637697
CPCM Dielectric	-0.02699766	Eh
Nuclear Repulsion	2183.48528302	Eh
Dispersion correction	-0.022316975	Eh

Report data

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