propiconazole_RS_CONF2_water

Title:	propiconazole_RS_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206950
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_CONF2_water
Cl	0.719101	-1.784601	-1.808370
Cl	4.919088	1.235901	-0.536539
O	-1.045146	-1.670927	0.559201
O	-1.268940	0.256544	1.690638
N	-1.425434	1.676340	-0.886084
N	-0.583557	2.036461	-1.859066
N	-1.106523	3.804553	-0.580773
C	-0.843968	-0.287483	0.474866
C	-1.489975	-2.013078	1.873804
C	-1.132145	-0.766564	2.665605
C	-2.972551	-2.339412	1.889754
C	-1.733062	0.290493	-0.635743
C	0.626680	0.039615	0.225280
C	-3.359656	-3.486493	0.966818
C	1.384864	-0.567428	-0.773149
C	1.241297	1.043599	0.966714
C	-4.847126	-3.795334	1.028992
C	2.703207	-0.211291	-1.011652
C	2.555281	1.422750	0.750041
C	-1.714340	2.735462	-0.128092
C	3.277221	0.784468	-0.241455
C	-0.429237	3.314012	-1.636054
H	-0.913559	-2.879168	2.209154
H	-1.814328	-0.557256	3.488359
H	-0.110311	-0.808849	3.057328
H	-3.553608	-1.444870	1.637950
H	-3.239392	-2.597615	2.919535
H	-2.779895	0.196900	-0.345522
H	-1.592907	-0.254782	-1.565107
H	-2.787562	-4.378942	1.238081
H	-3.081908	-3.243620	-0.061120
H	0.684901	1.555107	1.739156
H	-5.109966	-4.627026	0.374364
H	-5.157283	-4.062915	2.040749
H	-5.442708	-2.934079	0.720552
H	3.268519	-0.701401	-1.791829
H	2.999450	2.206796	1.346758
H	-2.378517	2.690572	0.719655
H	0.196661	3.924155	-2.267940

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	1.731021
Cl2	C21	1.728176
O3	C9	1.429378
O3	C8	1.400536
O4	C10	1.419867
O4	C8	1.398094
N5	C12	1.441484
N5	N6	1.336091
N5	C20	1.334076
N6	C22	1.306019
N7	C22	1.346464
N7	C20	1.310464
C8	C12	1.535577
C8	C13	1.527119
C9	C10	1.519470
C9	C11	1.518150
C9	H23	1.093081
C10	H25	1.095162
C10	H24	1.089086
C11	C14	1.522319
C11	H26	1.096010
C11	H27	1.094679
C12	H28	1.090343
C12	H29	1.086594
C13	C15	1.392912
C13	C16	1.391209
C14	C17	1.520466
C14	H30	1.094230
C14	H31	1.092148
C15	C18	1.386270
C16	C19	1.384650
C16	H32	1.080687
C17	H35	1.091610
C17	H34	1.091535
C17	H33	1.090566
C18	C21	1.383558
C18	H36	1.080954
C19	C21	1.382630
C19	H37	1.080780
C20	H38	1.077878
C22	H39	1.078565

Solvation input


CPCM Dielectric	-0.02674741Eh
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	-1817.03350970	Eh
Nuclear Repulsion	2194.27809961	Eh
Electronic Energy	-4011.31160931	Eh
One Electron Energy	-6854.37038895	Eh
Two Electron Energy	2843.05877964	Eh
Potential Energy	-3628.97586178	Eh
Kinetic Energy	1811.94235208	Eh
Virial Ratio	2.00280978
Dispersion correction	-0.022599211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.81016	35.54946	-1.26070
y	-16.01622	14.60923	-1.40699
z	17.70872	-15.68976	2.01895
μ [Debye]			7.02804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0335097	Eh
Final Single Point Energy	-1817.05610891
CPCM Dielectric	-0.02674741	Eh
Nuclear Repulsion	2194.27809961	Eh
Dispersion correction	-0.022599211	Eh

Report data

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