propiconazole_RR_CONF60_water

Title:	propiconazole_RR_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207114
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_CONF60_water
Cl	-0.823598	-0.775981	2.347120
Cl	2.015905	-4.157875	-0.626520
O	-1.876214	1.241338	0.451853
O	-0.599453	1.886857	-1.286901
N	1.645602	2.195145	0.578899
N	2.103148	3.027570	-0.360508
N	3.721915	1.615380	0.293198
C	-0.562309	1.280214	-0.024082
C	-2.762092	1.436545	-0.650408
C	-1.923287	2.334695	-1.541327
C	-3.172519	0.130651	-1.313507
C	0.255443	2.147420	0.950579
C	0.052790	-0.110606	-0.161631
C	-3.797973	-0.891083	-0.370323
C	-0.012347	-1.072231	0.844981
C	0.772622	-0.441103	-1.306854
C	-5.094516	-0.421322	0.274352
C	0.582207	-2.318438	0.710221
C	1.382417	-1.673196	-1.465728
C	2.616971	1.357220	0.946266
C	1.274842	-2.607430	-0.451269
C	3.345845	2.644653	-0.489036
H	-3.636929	1.964021	-0.266830
H	-2.136641	2.219384	-2.604192
H	-2.035467	3.389952	-1.274246
H	-2.311847	-0.317273	-1.819569
H	-3.888464	0.383407	-2.102091
H	0.188017	1.757011	1.964685
H	-0.141754	3.161922	0.960540
H	-3.079862	-1.167461	0.405072
H	-3.991246	-1.803587	-0.939431
H	0.862207	0.277046	-2.108385
H	-4.941107	0.427967	0.942305
H	-5.824602	-0.118524	-0.479652
H	-5.547278	-1.216574	0.867765
H	0.506286	-3.047280	1.504949
H	1.932539	-1.893201	-2.369597
H	2.484158	0.597224	1.700541
H	4.016639	3.135831	-1.176247

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	1.732719
Cl2	C21	1.727358
O3	C9	1.427538
O3	C8	1.397988
O4	C10	1.420503
O4	C8	1.401466
N5	C12	1.439780
N5	N6	1.335951
N5	C20	1.334404
N6	C22	1.306691
N7	C22	1.346373
N7	C20	1.309216
C8	C12	1.539717
C8	C13	1.526973
C9	C11	1.521023
C9	C10	1.517895
C9	H23	1.091193
C10	H25	1.094296
C10	H24	1.090183
C11	C14	1.524706
C11	H27	1.094681
C11	H26	1.094299
C12	H29	1.089532
C12	H28	1.088750
C13	C15	1.393640
C13	C16	1.392452
C14	C17	1.522270
C14	H31	1.092658
C14	H30	1.092385
C15	C18	1.387331
C16	C19	1.383887
C16	H32	1.079915
C17	H34	1.092353
C17	H33	1.091324
C17	H35	1.090669
C18	C21	1.382866
C18	H36	1.081003
C19	C21	1.383291
C19	H37	1.080748
C20	H38	1.078964
C22	H39	1.078647

Solvation input


CPCM Dielectric	-0.02794771Eh
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	-1817.03253318	Eh
Nuclear Repulsion	2230.69770621	Eh
Electronic Energy	-4047.73023940	Eh
One Electron Energy	-6927.03511055	Eh
Two Electron Energy	2879.30487116	Eh
Potential Energy	-3628.96299870	Eh
Kinetic Energy	1811.93046552	Eh
Virial Ratio	2.00281582
Dispersion correction	-0.024224086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.24210	25.12885	-2.11325
y	13.96553	-13.77657	0.18897
z	-8.66759	8.36736	-0.30023
μ [Debye]			5.44662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03253318	Eh
Final Single Point Energy	-1817.05675727
CPCM Dielectric	-0.02794771	Eh
Nuclear Repulsion	2230.69770621	Eh
Dispersion correction	-0.024224086	Eh

Report data

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