propiconazole_RR_CONF132_water

Title:	propiconazole_RR_CONF132_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207192
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_CONF132_water
Cl	-0.229187	-1.343158	2.016714
Cl	1.254486	-5.348665	-1.169228
O	-0.867160	0.835632	0.178815
O	0.389150	1.231034	-1.642922
N	1.296296	2.569909	0.700889
N	0.648381	2.983345	1.794502
N	1.040607	4.710269	0.414603
C	0.376324	0.581539	-0.400118
C	-1.611104	1.729180	-0.644135
C	-0.953562	1.518245	-1.994545
C	-3.089880	1.405796	-0.618845
C	1.522463	1.174641	0.433763
C	0.580932	-0.921003	-0.562820
C	-3.829587	1.838863	0.643249
C	0.331033	-1.839864	0.455863
C	1.068459	-1.420276	-1.766361
C	-3.380432	1.157463	1.928573
C	0.533700	-3.200257	0.277782
C	1.281385	-2.773338	-1.970890
C	1.508717	3.606266	-0.113442
C	1.004584	-3.654378	-0.941576
C	0.522881	4.265752	1.576277
H	-1.456074	2.763075	-0.304611
H	-1.408596	0.681973	-2.539060
H	-0.970849	2.402695	-2.629180
H	-3.222397	0.334403	-0.794663
H	-3.542514	1.917141	-1.473677
H	2.462625	1.061977	-0.105532
H	1.624073	0.660175	1.385932
H	-4.894045	1.644821	0.490058
H	-3.737790	2.923502	0.754196
H	1.288000	-0.739299	-2.575798
H	-4.031512	1.442214	2.756765
H	-3.417787	0.070422	1.838570
H	-2.361655	1.426379	2.202702
H	0.326242	-3.891984	1.082199
H	1.656746	-3.126178	-2.920977
H	2.023689	3.518982	-1.056518
H	0.045175	4.913586	2.294417

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	1.731132
Cl2	C21	1.727682
O3	C9	1.424474
O3	C8	1.394984
O4	C10	1.417394
O4	C8	1.402344
N5	C12	1.438499
N5	N6	1.336680
N5	C20	1.335026
N6	C22	1.306882
N7	C22	1.347265
N7	C20	1.310260
C8	C12	1.536477
C8	C13	1.525113
C9	C10	1.516727
C9	C11	1.513934
C9	H23	1.099204
C10	H24	1.096770
C10	H25	1.088720
C11	C14	1.525646
C11	H27	1.094116
C11	H26	1.093780
C12	H28	1.089696
C12	H29	1.087026
C13	C15	1.394443
C13	C16	1.391211
C14	C17	1.522532
C14	H31	1.094156
C14	H30	1.092790
C15	C18	1.386887
C16	C19	1.384899
C16	H32	1.080332
C17	H34	1.091400
C17	H33	1.091279
C17	H35	1.088747
C18	C21	1.383760
C18	H36	1.081023
C19	C21	1.382873
C19	H37	1.080767
C20	H38	1.078057
C22	H39	1.078711

Solvation input


CPCM Dielectric	-0.02535352Eh
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	-1817.03315982	Eh
Nuclear Repulsion	2194.62311864	Eh
Electronic Energy	-4011.65627846	Eh
One Electron Energy	-6854.82782427	Eh
Two Electron Energy	2843.17154581	Eh
Potential Energy	-3628.96067862	Eh
Kinetic Energy	1811.92751881	Eh
Virial Ratio	2.00281780
Dispersion correction	-0.023031903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.81305	19.74420	-0.06885
y	25.98343	-26.51499	-0.53155
z	-2.69284	0.92595	-1.76689
μ [Debye]			4.69317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03315982	Eh
Final Single Point Energy	-1817.05619172
CPCM Dielectric	-0.02535352	Eh
Nuclear Repulsion	2194.62311864	Eh
Dispersion correction	-0.023031903	Eh

Report data

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