propiconazole_RR_CONF189_water

Title:	propiconazole_RR_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207159
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_CONF189_water
Cl	0.117678	-0.990938	2.519318
Cl	0.389258	-5.271241	-0.637480
O	-0.700754	1.210656	0.743567
O	0.075936	1.295170	-1.366510
N	1.822681	2.647938	0.342573
N	1.370823	3.462718	1.300469
N	2.128335	4.649437	-0.449050
C	0.311304	0.750068	-0.099367
C	-1.658847	1.978074	0.022636
C	-0.935512	2.285051	-1.283683
C	-2.992051	1.263371	-0.126457
C	1.687110	1.217881	0.409333
C	0.323510	-0.771931	-0.201601
C	-2.977470	-0.074145	-0.854628
C	0.238057	-1.610553	0.907511
C	0.456132	-1.377936	-1.447781
C	-4.382235	-0.633314	-1.026405
C	0.253394	-2.992656	0.783453
C	0.480041	-2.753021	-1.600447
C	2.255849	3.368486	-0.693088
C	0.371020	-3.551398	-0.475911
C	1.579891	4.644272	0.781232
H	-1.828809	2.899851	0.584014
H	-1.580073	2.205743	-2.160126
H	-0.498227	3.287866	-1.279165
H	-3.659594	1.957644	-0.647766
H	-3.425572	1.126360	0.868839
H	2.469757	0.777875	-0.207966
H	1.856354	0.894947	1.434385
H	-2.372134	-0.792765	-0.298437
H	-2.511047	0.024963	-1.838982
H	0.537784	-0.766386	-2.334067
H	-4.366512	-1.603169	-1.524922
H	-4.876680	-0.768018	-0.062449
H	-5.005679	0.034152	-1.624258
H	0.174514	-3.618883	1.661078
H	0.580041	-3.188350	-2.584662
H	2.667161	2.924070	-1.585301
H	1.332783	5.546741	1.317863

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	1.730993
Cl2	C21	1.727512
O3	C9	1.423592
O3	C8	1.395328
O4	C10	1.417657
O4	C8	1.399352
N5	C12	1.438019
N5	N6	1.336266
N5	C20	1.333948
N6	C22	1.307435
N7	C22	1.347001
N7	C20	1.310210
C8	C12	1.539632
C8	C13	1.525478
C9	C10	1.524440
C9	C11	1.520020
C9	H23	1.092568
C10	H25	1.094019
C10	H24	1.090826
C11	C14	1.522956
C11	H26	1.095167
C11	H27	1.094224
C12	H28	1.089587
C12	H29	1.087962
C13	C15	1.393097
C13	C16	1.392047
C14	C17	1.521691
C14	H31	1.093767
C14	H30	1.091877
C15	C18	1.387744
C16	C19	1.383740
C16	H32	1.079890
C17	H34	1.091711
C17	H35	1.091614
C17	H33	1.090589
C18	C21	1.382760
C18	H36	1.081022
C19	C21	1.383428
C19	H37	1.080829
C20	H38	1.078298
C22	H39	1.078650

Solvation input


CPCM Dielectric	-0.02749468Eh
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	-1817.03192741	Eh
Nuclear Repulsion	2198.51285541	Eh
Electronic Energy	-4015.54478282	Eh
One Electron Energy	-6862.47131361	Eh
Two Electron Energy	2846.92653079	Eh
Potential Energy	-3628.96258157	Eh
Kinetic Energy	1811.93065416	Eh
Virial Ratio	2.00281538
Dispersion correction	-0.023520779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.97307	19.48788	-0.48519
y	18.73839	-19.35230	-0.61391
z	-12.33784	11.01050	-1.32733
μ [Debye]			3.91644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03192741	Eh
Final Single Point Energy	-1817.05544819
CPCM Dielectric	-0.02749468	Eh
Nuclear Repulsion	2198.51285541	Eh
Dispersion correction	-0.023520779	Eh

Report data

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