propiconazole_RS_CONF19_water

Title:	propiconazole_RS_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434558
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF19_water
Cl	0.800996	-0.904854	-2.164435
Cl	5.638228	-0.726079	0.055160
O	-1.071136	-0.456632	0.044184
O	-0.558403	0.958987	1.712609
N	-1.959314	2.134388	-0.478289
N	-2.451276	2.995023	0.418649
N	-4.116385	1.998276	-0.709802
C	-0.249161	0.610111	0.387472
C	-1.548643	-1.071911	1.234666
C	-1.577514	0.100729	2.198623
C	-2.895657	-1.708397	0.985129
C	-0.561716	1.798540	-0.533065
C	1.230157	0.250850	0.282988
C	-2.862463	-2.868213	-0.001433
C	1.770999	-0.419241	-0.813887
C	2.108548	0.624887	1.295682
C	-4.237057	-3.487514	-0.198238
C	3.121621	-0.726683	-0.890106
C	3.461674	0.336737	1.242710
C	-2.962132	1.538941	-1.125031
C	3.955507	-0.345300	0.145536
C	-3.739842	2.878967	0.237108
H	-0.830943	-1.830275	1.574761
H	-2.546656	0.612470	2.186781
H	-1.350142	-0.189873	3.224258
H	-3.593714	-0.938908	0.639461
H	-3.276408	-2.060658	1.948866
H	-0.300090	1.570807	-1.564622
H	0.019347	2.667482	-0.231535
H	-2.164200	-3.629563	0.356493
H	-2.475879	-2.524321	-0.963411
H	1.735050	1.156430	2.158547
H	-4.949911	-2.754766	-0.579328
H	-4.204273	-4.313765	-0.909052
H	-4.636428	-3.875783	0.740210
H	3.512281	-1.255997	-1.748001
H	4.112794	0.640617	2.050073
H	-2.807964	0.805220	-1.899100
H	-4.443415	3.464652	0.807071

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	1.732255
Cl2	C21	1.727631
O3	C9	1.422613
O3	C8	1.389759
O4	C8	1.404754
O4	C10	1.418240
N5	C20	1.333595
N5	N6	1.336868
N5	C12	1.438428
N6	C22	1.306456
N7	C22	1.346863
N7	C20	1.309849
C8	C13	1.525899
C8	C12	1.535397
C9	H23	1.098123
C9	C11	1.510573
C9	C10	1.518266
C10	H24	1.096018
C10	H25	1.089988
C11	H26	1.094935
C11	C14	1.523017
C11	H27	1.094462
C12	H28	1.088311
C12	H29	1.087941
C13	C16	1.391770
C13	C15	1.394513
C14	H30	1.093314
C14	H31	1.092296
C14	C17	1.520452
C15	C18	1.387267
C16	C19	1.384481
C16	H32	1.080081
C17	H34	1.090423
C17	H33	1.091013
C17	H35	1.091300
C18	H36	1.081098
C18	C21	1.383247
C19	H37	1.080803
C19	C21	1.383053
C20	H38	1.077635
C22	H39	1.078378

Solvation input


CPCM Dielectric	-0.02540042Eh
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	-1817.03572129	Eh
Nuclear Repulsion	2172.24893044	Eh
Electronic Energy	-3989.28465173	Eh
One Electron Energy	-6809.78563951	Eh
Two Electron Energy	2820.50098778	Eh
Potential Energy	-3628.98627006	Eh
Kinetic Energy	1811.95054877	Eh
Virial Ratio	2.00280646
Dispersion correction	-0.022236132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.95593	35.64466	0.68873
y	-9.74679	8.78502	-0.96177
z	10.01364	-9.40604	0.60761
μ [Debye]			3.38024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03572129	Eh
Final Single Point Energy	-1817.05795743
CPCM Dielectric	-0.02540042	Eh
Nuclear Repulsion	2172.24893044	Eh
Dispersion correction	-0.022236132	Eh

Report data

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