propiconazole_RR_CONF74_water

Title:	propiconazole_RR_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207107
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_CONF74_water
Cl	-0.253876	-1.138045	2.142575
Cl	0.953019	-5.305838	-0.945039
O	-0.723036	1.065428	0.279223
O	0.496234	1.303678	-1.580752
N	1.575804	2.647274	0.662710
N	2.229661	3.503514	-0.127485
N	0.887634	4.610354	1.291451
C	0.477893	0.691151	-0.326437
C	-1.599546	1.640881	-0.688583
C	-0.854363	1.412711	-1.996738
C	-2.968251	0.998507	-0.631737
C	1.661589	1.221964	0.487055
C	0.575242	-0.828621	-0.449884
C	-3.672327	1.178559	0.706771
C	0.265176	-1.704064	0.590173
C	1.026025	-1.390562	-1.640521
C	-5.057933	0.551858	0.716767
C	0.379855	-3.078913	0.447245
C	1.145531	-2.759142	-1.813051
C	0.774753	3.320077	1.489831
C	0.815932	-3.593758	-0.760661
C	1.787819	4.659523	0.291022
H	-1.684673	2.714157	-0.477924
H	-1.189274	0.497458	-2.499745
H	-0.942022	2.243911	-2.694110
H	-2.878079	-0.067096	-0.867144
H	-3.575385	1.442275	-1.427701
H	2.599666	0.990415	-0.013755
H	1.688336	0.747394	1.466383
H	-3.750191	2.245439	0.936469
H	-3.066036	0.734317	1.499771
H	1.292034	-0.746091	-2.466411
H	-5.698872	0.988191	-0.051749
H	-5.008050	-0.522706	0.530813
H	-5.553443	0.694754	1.677792
H	0.131220	-3.734898	1.269777
H	1.492406	-3.159916	-2.754978
H	0.152113	2.840451	2.227135
H	2.137648	5.584662	-0.139338

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	1.731977
Cl2	C21	1.727428
O3	C9	1.426907
O3	C8	1.396115
O4	C10	1.417408
O4	C8	1.396006
N5	C12	1.438653
N5	N6	1.336070
N5	C20	1.333595
N6	C22	1.306418
N7	C22	1.346703
N7	C20	1.310310
C8	C12	1.531231
C8	C13	1.527882
C9	C10	1.522704
C9	C11	1.513020
C9	H23	1.097062
C10	H24	1.096754
C10	H25	1.088534
C11	C14	1.523071
C11	H27	1.095034
C11	H26	1.095015
C12	H29	1.088584
C12	H28	1.088308
C13	C15	1.394367
C13	C16	1.391618
C14	C17	1.520775
C14	H30	1.094101
C14	H31	1.092606
C15	C18	1.387007
C16	C19	1.384579
C16	H32	1.080832
C17	H33	1.091699
C17	H34	1.091675
C17	H35	1.090650
C18	C21	1.383570
C18	H36	1.081062
C19	C21	1.383020
C19	H37	1.080818
C20	H38	1.077654
C22	H39	1.078644

Solvation input


CPCM Dielectric	-0.02641704Eh
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	-1817.03568164	Eh
Nuclear Repulsion	2173.61530125	Eh
Electronic Energy	-3990.65098290	Eh
One Electron Energy	-6812.35666308	Eh
Two Electron Energy	2821.70568019	Eh
Potential Energy	-3628.97694193	Eh
Kinetic Energy	1811.94126028	Eh
Virial Ratio	2.00281158
Dispersion correction	-0.021894878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.28927	22.41257	-0.87670
y	21.33778	-22.46571	-1.12793
z	-5.18359	4.35066	-0.83293
μ [Debye]			4.20328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03568164	Eh
Final Single Point Energy	-1817.05757652
CPCM Dielectric	-0.02641704	Eh
Nuclear Repulsion	2173.61530125	Eh
Dispersion correction	-0.021894878	Eh

Report data

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