propiconazole_RR_CONF38_water

Title:	propiconazole_RR_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207131
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_CONF38_water
Cl	0.314931	-0.275758	1.983016
Cl	2.014903	-4.341279	-0.982458
O	-1.267748	1.431584	0.264470
O	-1.118432	1.414096	-1.953322
N	1.591559	2.257111	0.337561
N	2.691484	1.499427	0.353627
N	2.444463	2.569705	2.310366
C	-0.373786	1.215923	-0.783376
C	-2.583835	1.085809	-0.177088
C	-2.407547	0.887816	-1.689190
C	-3.125764	-0.144665	0.528806
C	0.706551	2.302706	-0.793677
C	0.222932	-0.193568	-0.762057
C	-4.556034	-0.481241	0.107530
C	0.542378	-0.909515	0.390472
C	0.509711	-0.799669	-1.983335
C	-5.592618	0.543447	0.549315
C	1.087451	-2.184581	0.327901
C	1.060709	-2.065405	-2.074801
C	1.455102	2.877915	1.509953
C	1.338602	-2.752557	-0.907025
C	3.161186	1.717268	1.553521
H	-3.219365	1.950340	0.030556
H	-2.460443	-0.171247	-1.967673
H	-3.134839	1.436252	-2.285500
H	-3.094290	0.011866	1.610140
H	-2.474115	-0.996645	0.313212
H	0.219382	3.277643	-0.806629
H	1.303982	2.214481	-1.699779
H	-4.815276	-1.453600	0.531066
H	-4.608823	-0.611278	-0.978079
H	0.292555	-0.271536	-2.901192
H	-5.440728	1.519097	0.085816
H	-6.598468	0.217413	0.282901
H	-5.568989	0.685724	1.631230
H	1.316607	-2.721475	1.237626
H	1.264279	-2.502345	-3.042042
H	0.641368	3.551719	1.725424
H	4.072466	1.250800	1.893491

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	1.729039
Cl2	C21	1.728326
O3	C9	1.430601
O3	C8	1.394152
O4	C10	1.417235
O4	C8	1.400908
N5	C12	1.437017
N5	N6	1.335731
N5	C20	1.333612
N6	C22	1.306836
N7	C22	1.346534
N7	C20	1.309385
C8	C12	1.532427
C8	C13	1.530749
C9	C10	1.535165
C9	C11	1.518565
C9	H23	1.092899
C10	H24	1.096342
C10	H25	1.088725
C11	C14	1.528538
C11	H27	1.094074
C11	H26	1.093058
C12	H28	1.089956
C12	H29	1.088912
C13	C15	1.393897
C13	C16	1.393241
C14	C17	1.523045
C14	H31	1.094643
C14	H30	1.091820
C15	C18	1.388097
C16	C19	1.383493
C16	H32	1.080992
C17	H35	1.091486
C17	H33	1.090777
C17	H34	1.090417
C18	C21	1.382286
C18	H36	1.080910
C19	C21	1.383150
C19	H37	1.080700
C20	H38	1.078241
C22	H39	1.078704

Solvation input


CPCM Dielectric	-0.02886340Eh
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	-1817.03169354	Eh
Nuclear Repulsion	2225.10116401	Eh
Electronic Energy	-4042.13285755	Eh
One Electron Energy	-6916.25026189	Eh
Two Electron Energy	2874.11740434	Eh
Potential Energy	-3628.95714954	Eh
Kinetic Energy	1811.92545600	Eh
Virial Ratio	2.00281813
Dispersion correction	-0.023426802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.56272	31.23642	-2.32630
y	13.55035	-13.25403	0.29632
z	-5.25292	3.56765	-1.68527
μ [Debye]			7.34031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03169354	Eh
Final Single Point Energy	-1817.05512034
CPCM Dielectric	-0.0288634	Eh
Nuclear Repulsion	2225.10116401	Eh
Dispersion correction	-0.023426802	Eh

Report data

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