propiconazole_RR_CONF55_water

Title:	propiconazole_RR_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434727
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_RR_CONF55_water
Cl	2.160420	-0.852640	-1.828818
Cl	0.075938	-5.316650	0.196297
O	-0.867638	1.252386	0.785661
O	0.176423	1.212908	-1.206250
N	1.578337	2.639522	0.864610
N	2.191212	3.330481	-0.101397
N	1.150832	4.721552	1.321326
C	0.235118	0.725876	0.104860
C	-1.778650	1.833175	-0.147706
C	-0.850801	2.185668	-1.298526
C	-2.906529	0.887836	-0.524558
C	1.496025	1.203660	0.843094
C	0.211893	-0.799132	0.093556
C	-3.820136	0.529981	0.640033
C	1.027504	-1.570225	-0.733326
C	-0.624476	-1.479210	0.972909
C	-4.899710	-0.463616	0.240743
C	0.990245	-2.956740	-0.710343
C	-0.681316	-2.861562	1.019100
C	0.954537	3.480269	1.691777
C	0.127874	-3.590279	0.166318
C	1.909028	4.565725	0.219112
H	-2.188645	2.730855	0.321098
H	-1.328259	2.101001	-2.275196
H	-0.446276	3.198673	-1.202267
H	-2.499634	-0.020135	-0.983034
H	-3.499438	1.381166	-1.300990
H	2.398680	0.816991	0.376124
H	1.472352	0.837496	1.869302
H	-4.283294	1.443459	1.024541
H	-3.239162	0.113831	1.466342
H	-1.254695	-0.920175	1.648540
H	-4.463588	-1.408776	-0.088161
H	-5.567490	-0.682608	1.074547
H	-5.511179	-0.081422	-0.578789
H	1.629111	-3.529517	-1.367681
H	-1.348899	-3.353931	1.711845
H	0.396857	3.151700	2.553767
H	2.274736	5.395735	-0.364740

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	1.731626
Cl2	C21	1.727412
O3	C9	1.427737
O3	C8	1.398847
O4	C8	1.399877
O4	C10	1.417733
N5	C12	1.438380
N5	C20	1.334237
N5	N6	1.336492
N6	C22	1.306974
N7	C20	1.310171
N7	C22	1.346855
C8	C13	1.525227
C8	C12	1.537255
C9	H23	1.092567
C9	C11	1.519143
C9	C10	1.519718
C10	H25	1.095028
C10	H24	1.090421
C11	H27	1.094423
C11	C14	1.522830
C11	H26	1.095525
C12	H29	1.089835
C12	H28	1.087364
C13	C15	1.394109
C13	C16	1.391144
C14	H31	1.092473
C14	H30	1.093985
C14	C17	1.520575
C15	C18	1.387206
C16	H32	1.079895
C16	C19	1.384291
C17	H33	1.091654
C17	H35	1.091604
C17	H34	1.090466
C18	H36	1.080887
C18	C21	1.383326
C19	H37	1.080736
C19	C21	1.383132
C20	H38	1.077957
C22	H39	1.078676

Solvation input


CPCM Dielectric	-0.02826888Eh
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	-1817.03479652	Eh
Nuclear Repulsion	2180.60212228	Eh
Electronic Energy	-3997.63691880	Eh
One Electron Energy	-6826.53240188	Eh
Two Electron Energy	2828.89548308	Eh
Potential Energy	-3628.96674157	Eh
Kinetic Energy	1811.93194505	Eh
Virial Ratio	2.00281625
Dispersion correction	-0.022730647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.98173	27.37622	-1.60552
y	18.77924	-19.48628	-0.70704
z	5.86247	-5.11914	0.74333
μ [Debye]			4.84286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03479652	Eh
Final Single Point Energy	-1817.05752717
CPCM Dielectric	-0.02826888	Eh
Nuclear Repulsion	2180.60212228	Eh
Dispersion correction	-0.022730647	Eh

Report data

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