propiconazole_RR_CONF27_water

Title:	propiconazole_RR_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207139
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_CONF27_water
Cl	-0.613049	-0.300679	2.462435
Cl	1.749861	-4.088062	-0.442210
O	-1.847261	1.542674	0.427873
O	-0.671508	1.996396	-1.430840
N	1.727634	2.169079	0.480104
N	2.314125	2.475493	-0.679537
N	3.686457	1.232035	0.589935
C	-0.565509	1.494689	-0.125217
C	-2.794126	1.537525	-0.638723
C	-2.031749	2.297164	-1.712851
C	-3.214417	0.136528	-1.055530
C	0.331941	2.418290	0.720701
C	0.000022	0.073869	-0.179542
C	-3.784897	-0.697268	0.083318
C	0.009487	-0.784234	0.917911
C	0.580978	-0.396815	-1.353742
C	-4.122825	-2.113953	-0.353660
C	0.537707	-2.064377	0.847845
C	1.122273	-1.666666	-1.452257
C	2.549578	1.414606	1.212551
C	1.088794	-2.494925	-0.345366
C	3.480981	1.897896	-0.561762
H	-3.664648	2.097256	-0.290833
H	-2.270435	1.966986	-2.724529
H	-2.204172	3.375050	-1.647772
H	-2.375148	-0.391906	-1.519595
H	-3.969359	0.248800	-1.839961
H	0.148345	2.261138	1.781030
H	0.097204	3.458301	0.496933
H	-4.680695	-0.208573	0.478274
H	-3.069715	-0.738050	0.907226
H	0.608406	0.239319	-2.225393
H	-4.552457	-2.690836	0.466092
H	-4.842594	-2.121449	-1.174203
H	-3.230621	-2.643205	-0.694176
H	0.522400	-2.709408	1.715149
H	1.560823	-1.998486	-2.382757
H	2.290487	1.046661	2.193245
H	4.223689	1.966341	-1.340864

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	1.734050
Cl2	C21	1.727563
O3	C9	1.426256
O3	C8	1.396818
O4	C10	1.421354
O4	C8	1.402711
N5	C12	1.438038
N5	N6	1.335151
N5	C20	1.334654
N6	C22	1.307303
N7	C22	1.346104
N7	C20	1.308998
C8	C12	1.540790
C8	C13	1.530198
C9	C11	1.520909
C9	C10	1.520533
C9	H23	1.091849
C10	H25	1.093528
C10	H24	1.090633
C11	C14	1.522379
C11	H26	1.094975
C11	H27	1.094474
C12	H29	1.089402
C12	H28	1.087521
C13	C15	1.393138
C13	C16	1.392048
C14	C17	1.520573
C14	H30	1.094197
C14	H31	1.091775
C15	C18	1.386612
C16	C19	1.383917
C16	H32	1.079442
C17	H35	1.091827
C17	H34	1.091519
C17	H33	1.090583
C18	C21	1.383048
C18	H36	1.080979
C19	C21	1.382874
C19	H37	1.080861
C20	H38	1.079015
C22	H39	1.078564

Solvation input


CPCM Dielectric	-0.02841898Eh
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	-1817.03242811	Eh
Nuclear Repulsion	2253.46348353	Eh
Electronic Energy	-4070.49591164	Eh
One Electron Energy	-6972.77666080	Eh
Two Electron Energy	2902.28074915	Eh
Potential Energy	-3628.97402727	Eh
Kinetic Energy	1811.94159916	Eh
Virial Ratio	2.00280960
Dispersion correction	-0.024865396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.39034	23.15160	-2.23874
y	8.97052	-8.44528	0.52524
z	-10.24557	9.91429	-0.33128
μ [Debye]			5.90528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03242811	Eh
Final Single Point Energy	-1817.05729351
CPCM Dielectric	-0.02841898	Eh
Nuclear Repulsion	2253.46348353	Eh
Dispersion correction	-0.024865396	Eh

Report data

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