propiconazole_RR_CONF147_water

Title:	propiconazole_RR_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207182
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_CONF147_water
Cl	0.498394	-1.089998	2.262699
Cl	0.879249	-5.281757	-1.000705
O	-0.560497	1.069608	0.586583
O	0.096870	1.304168	-1.534501
N	1.687919	2.687132	0.439147
N	1.598282	3.104838	1.704810
N	1.359789	4.830529	0.289199
C	0.441502	0.711026	-0.317172
C	-1.717519	1.511030	-0.122602
C	-1.318208	1.334160	-1.585538
C	-2.945403	0.719303	0.277412
C	1.791961	1.288748	0.113765
C	0.546940	-0.806913	-0.457475
C	-4.200259	1.222306	-0.427351
C	0.565493	-1.672885	0.634894
C	0.665055	-1.375910	-1.721823
C	-5.440838	0.438155	-0.030630
C	0.665590	-3.047027	0.477613
C	0.767412	-2.744049	-1.909044
C	1.534443	3.722188	-0.388355
C	0.759791	-3.570209	-0.799793
C	1.409934	4.389475	1.560220
H	-1.868600	2.571914	0.107653
H	-1.715905	0.401593	-2.005452
H	-1.625614	2.160276	-2.224212
H	-3.084864	0.790001	1.359654
H	-2.784493	-0.339142	0.046186
H	2.512021	1.152757	-0.693171
H	2.180606	0.774841	0.989319
H	-4.070948	1.163453	-1.512599
H	-4.346280	2.281432	-0.195888
H	0.676390	-0.738604	-2.594604
H	-5.616147	0.491074	1.045348
H	-6.330672	0.824152	-0.528830
H	-5.345497	-0.615845	-0.297289
H	0.671552	-3.695439	1.342527
H	0.851240	-3.150989	-2.906668
H	1.578561	3.633374	-1.461722
H	1.305504	5.041182	2.413560

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	1.730320
Cl2	C21	1.727435
O3	C9	1.427059
O3	C8	1.396193
O4	C10	1.416316
O4	C8	1.397311
N5	C12	1.439505
N5	N6	1.335820
N5	C20	1.334037
N6	C22	1.306397
N7	C22	1.346305
N7	C20	1.310726
C8	C12	1.530754
C8	C13	1.528051
C9	C10	1.526733
C9	C11	1.514775
C9	H23	1.096046
C10	H24	1.097348
C10	H25	1.088518
C11	C14	1.524587
C11	H27	1.095291
C11	H26	1.093479
C12	H28	1.090012
C12	H29	1.087079
C13	C15	1.394102
C13	C16	1.391504
C14	C17	1.520301
C14	H30	1.094508
C14	H31	1.093913
C15	C18	1.386731
C16	C19	1.384678
C16	H32	1.080756
C17	H33	1.091450
C17	H35	1.091381
C17	H34	1.090413
C18	C21	1.383604
C18	H36	1.080995
C19	C21	1.383126
C19	H37	1.080685
C20	H38	1.077938
C22	H39	1.078803

Solvation input


CPCM Dielectric	-0.02892565Eh
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	-1817.03556346	Eh
Nuclear Repulsion	2161.33555866	Eh
Electronic Energy	-3978.37112212	Eh
One Electron Energy	-6788.05761174	Eh
Two Electron Energy	2809.68648962	Eh
Potential Energy	-3628.97118840	Eh
Kinetic Energy	1811.93562493	Eh
Virial Ratio	2.00281464
Dispersion correction	-0.021443629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.23221	26.43332	-0.79889
y	20.63598	-21.60728	-0.97129
z	-8.37389	6.44302	-1.93087
μ [Debye]			5.85712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03556346	Eh
Final Single Point Energy	-1817.05700709
CPCM Dielectric	-0.02892565	Eh
Nuclear Repulsion	2161.33555866	Eh
Dispersion correction	-0.021443629	Eh

Report data

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