propiconazole_RR_CONF113_water

Title:	propiconazole_RR_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434781
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF113_water
Cl	-0.077742	-0.464969	1.752154
Cl	1.902718	-4.170388	-1.498304
O	-1.370497	1.549468	0.090502
O	-0.926385	1.793507	-2.072734
N	1.530322	2.146266	0.602241
N	1.176578	2.639799	1.791220
N	2.990297	1.331885	1.990424
C	-0.355558	1.410010	-0.852314
C	-2.626070	1.320452	-0.557984
C	-2.256288	1.303584	-2.046167
C	-3.299157	0.044762	-0.092870
C	0.775663	2.411392	-0.592699
C	0.180854	-0.022785	-0.946101
C	-3.766463	0.084966	1.355468
C	0.336828	-0.895249	0.130416
C	0.602864	-0.478503	-2.194343
C	-4.373860	-1.235732	1.800617
C	0.860977	-2.170964	-0.034952
C	1.131353	-1.742125	-2.386409
C	2.604009	1.366158	0.740188
C	1.250765	-2.583802	-1.294839
C	2.077559	2.123824	2.583762
H	-3.265721	2.177372	-0.326715
H	-2.310258	0.292166	-2.464783
H	-2.882096	1.960113	-2.648323
H	-2.625215	-0.803426	-0.252842
H	-4.162361	-0.126702	-0.745181
H	0.361503	3.416190	-0.522155
H	1.462288	2.390437	-1.438634
H	-4.500821	0.886980	1.474678
H	-2.927892	0.334565	2.008464
H	0.514987	0.170395	-3.054391
H	-5.222999	-1.517389	1.174933
H	-3.642241	-2.043988	1.744393
H	-4.727668	-1.185032	2.830964
H	0.964339	-2.828217	0.816942
H	1.441072	-2.057628	-3.372494
H	3.078431	0.868027	-0.090919
H	2.084201	2.335855	3.641309

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	1.728306
Cl2	C21	1.727338
O3	C9	1.431589
O3	C8	1.392283
O4	C8	1.400835
O4	C10	1.417523
N5	C20	1.334317
N5	C12	1.437944
N5	N6	1.335058
N6	C22	1.306185
N7	C20	1.309001
N7	C22	1.346220
C8	C13	1.532787
C8	C12	1.532914
C9	H23	1.094052
C9	C10	1.533529
C9	C11	1.515507
C10	H24	1.095956
C10	H25	1.088695
C11	C14	1.522391
C11	H26	1.095085
C11	H27	1.095459
C12	H29	1.089724
C12	H28	1.089093
C13	C15	1.394421
C13	C16	1.394231
C14	C17	1.520307
C14	H31	1.091744
C14	H30	1.093947
C15	C18	1.389074
C16	C19	1.383087
C16	H32	1.080960
C17	H34	1.091653
C17	H35	1.090580
C17	H33	1.091718
C18	H36	1.080920
C18	C21	1.381914
C19	H37	1.080663
C19	C21	1.383548
C20	H38	1.078865
C22	H39	1.078613

Solvation input


CPCM Dielectric	-0.03153704Eh
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	-1817.03265200	Eh
Nuclear Repulsion	2246.22416995	Eh
Electronic Energy	-4063.25682195	Eh
One Electron Energy	-6958.33357862	Eh
Two Electron Energy	2895.07675667	Eh
Potential Energy	-3628.97264370	Eh
Kinetic Energy	1811.93999169	Eh
Virial Ratio	2.00281061
Dispersion correction	-0.024029144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.13729	25.80299	-1.33430
y	10.68438	-10.68781	-0.00343
z	-0.90177	-1.55516	-2.45693
μ [Debye]			7.10654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.032652	Eh
Final Single Point Energy	-1817.05668114
CPCM Dielectric	-0.03153704	Eh
Nuclear Repulsion	2246.22416995	Eh
Dispersion correction	-0.024029144	Eh

Report data

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