propiconazole_RS_CONF30_water

Title:	propiconazole_RS_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206915
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_RS_CONF30_water
Cl	-0.023296	-1.641374	-1.860898
Cl	4.697967	0.517247	-0.668542
O	-1.722098	-1.228673	0.556161
O	-1.480166	0.619669	1.767946
N	-1.388922	2.132440	-0.804358
N	-0.536831	2.305143	-1.819648
N	-0.563236	4.119828	-0.500225
C	-1.217217	0.064764	0.505648
C	-1.428310	-1.717296	1.861697
C	-1.520763	-0.443953	2.711569
C	-2.395414	-2.800153	2.288900
C	-2.001536	0.853925	-0.549458
C	0.284873	0.106810	0.220738
C	-2.205740	-4.161647	1.627681
C	0.886436	-0.600186	-0.817620
C	1.099245	0.953164	0.967029
C	-2.536751	-4.218369	0.143234
C	2.240498	-0.488601	-1.092840
C	2.452450	1.092767	0.710347
C	-1.380245	3.213806	-0.022308
C	3.011834	0.363424	-0.322346
C	-0.075803	3.506712	-1.595569
H	-0.403743	-2.111166	1.882411
H	-2.462742	-0.384470	3.262244
H	-0.696976	-0.370230	3.424183
H	-3.419813	-2.441216	2.147292
H	-2.262574	-2.922887	3.367774
H	-3.024746	1.001316	-0.204671
H	-2.038011	0.308888	-1.489195
H	-2.838737	-4.877853	2.157161
H	-1.176807	-4.496763	1.788359
H	0.670633	1.531291	1.772902
H	-1.843833	-3.630897	-0.457216
H	-2.493359	-5.246025	-0.219843
H	-3.543780	-3.845169	-0.052778
H	2.681737	-1.052825	-1.902517
H	3.052277	1.763314	1.309229
H	-1.989811	3.306950	0.861900
H	0.642267	3.965462	-2.256980

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	1.732084
Cl2	C21	1.728166
O3	C9	1.424601
O3	C8	1.389401
O4	C10	1.422450
O4	C8	1.403730
N5	C12	1.440441
N5	N6	1.336675
N5	C20	1.334552
N6	C22	1.306341
N7	C22	1.346581
N7	C20	1.310261
C8	C12	1.533356
C8	C13	1.529450
C9	C10	1.533699
C9	C11	1.513397
C9	H23	1.097862
C10	H24	1.092751
C10	H25	1.091732
C11	C14	1.525402
C11	H26	1.094661
C11	H27	1.093928
C12	H28	1.089753
C12	H29	1.086969
C13	C15	1.392806
C13	C16	1.391570
C14	C17	1.521962
C14	H31	1.093994
C14	H30	1.092696
C15	C18	1.386247
C16	C19	1.384391
C16	H32	1.080449
C17	H35	1.091699
C17	H34	1.090772
C17	H33	1.088944
C18	C21	1.383679
C18	H36	1.081026
C19	C21	1.382500
C19	H37	1.080780
C20	H38	1.077994
C22	H39	1.078675

Solvation input


CPCM Dielectric	-0.02642109Eh
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	-1817.03267823	Eh
Nuclear Repulsion	2220.21828364	Eh
Electronic Energy	-4037.25096186	Eh
One Electron Energy	-6906.28892741	Eh
Two Electron Energy	2869.03796554	Eh
Potential Energy	-3628.96484350	Eh
Kinetic Energy	1811.93216527	Eh
Virial Ratio	2.00281496
Dispersion correction	-0.023552262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.20821	25.18479	-1.02342
y	-16.72100	15.38806	-1.33293
z	17.89092	-15.86831	2.02261
μ [Debye]			6.68404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03267823	Eh
Final Single Point Energy	-1817.05623049
CPCM Dielectric	-0.02642109	Eh
Nuclear Repulsion	2220.21828364	Eh
Dispersion correction	-0.023552262	Eh

Report data

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