propiconazole_RS_CONF240_water

Title:	propiconazole_RS_CONF240_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206933
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_CONF240_water
Cl	1.596497	2.181051	1.297443
Cl	5.636563	-0.883542	-0.331514
O	-1.015737	-0.968386	-0.613611
O	-0.765995	0.435046	1.123030
N	-2.030472	1.581825	-1.206769
N	-2.621669	2.415117	-0.345838
N	-4.152786	1.407642	-1.641958
C	-0.314147	0.154049	-0.173147
C	-1.652136	-1.602843	0.496769
C	-1.846443	-0.425802	1.438099
C	-2.905689	-2.296332	0.000534
C	-0.622487	1.298545	-1.152843
C	1.189216	-0.098515	-0.160581
C	-3.615348	-3.161211	1.038293
C	2.102473	0.755835	0.455952
C	1.703846	-1.199708	-0.837496
C	-4.262277	-2.404667	2.190596
C	3.468365	0.519932	0.412502
C	3.062669	-1.459340	-0.896931
C	-2.954942	0.981326	-1.958976
C	3.935667	-0.591097	-0.266806
C	-3.886205	2.276456	-0.647581
H	-0.968659	-2.337781	0.941696
H	-2.808147	0.075904	1.275820
H	-1.772332	-0.700229	2.489678
H	-2.621253	-2.936854	-0.837838
H	-3.599002	-1.548485	-0.397979
H	-0.286150	1.017214	-2.150323
H	-0.097406	2.208877	-0.874124
H	-2.918425	-3.906247	1.432241
H	-4.390387	-3.725486	0.515183
H	1.028717	-1.878980	-1.337597
H	-4.870679	-3.076316	2.797234
H	-3.530401	-1.954259	2.861403
H	-4.917575	-1.609780	1.829321
H	4.153886	1.198499	0.900724
H	3.428036	-2.324782	-1.431350
H	-2.711772	0.270673	-2.732347
H	-4.653041	2.834330	-0.133647

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	1.730711
Cl2	C21	1.727066
O3	C9	1.428455
O3	C8	1.395026
O4	C10	1.416932
O4	C8	1.401143
N5	C12	1.437212
N5	N6	1.336073
N5	C20	1.334563
N6	C22	1.307412
N7	C22	1.347104
N7	C20	1.310372
C8	C12	1.537774
C8	C13	1.524482
C9	C10	1.519632
C9	C11	1.516104
C9	H23	1.097832
C10	H24	1.096776
C10	H25	1.089321
C11	C14	1.525967
C11	H27	1.094884
C11	H26	1.092721
C12	H28	1.089604
C12	H29	1.087244
C13	C15	1.394297
C13	C16	1.391289
C14	C17	1.522721
C14	H30	1.093607
C14	H31	1.092124
C15	C18	1.386795
C16	C19	1.384681
C16	H32	1.080422
C17	H35	1.091687
C17	H33	1.090539
C17	H34	1.090180
C18	C21	1.383552
C18	H36	1.081089
C19	C21	1.383123
C19	H37	1.080781
C20	H38	1.078083
C22	H39	1.078605

Solvation input


CPCM Dielectric	-0.02778935Eh
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	-1817.03422059	Eh
Nuclear Repulsion	2162.65851417	Eh
Electronic Energy	-3979.69273475	Eh
One Electron Energy	-6790.79267840	Eh
Two Electron Energy	2811.09994365	Eh
Potential Energy	-3628.95995562	Eh
Kinetic Energy	1811.92573503	Eh
Virial Ratio	2.00281937
Dispersion correction	-0.022277549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.11796	39.51755	0.39959
y	-19.26823	17.40814	-1.86009
z	3.44168	-3.87804	-0.43636
μ [Debye]			4.96141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03422059	Eh
Final Single Point Energy	-1817.05649813
CPCM Dielectric	-0.02778935	Eh
Nuclear Repulsion	2162.65851417	Eh
Dispersion correction	-0.022277549	Eh

Report data

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