propiconazole_RR_CONF12_water

Title:	propiconazole_RR_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207200
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_CONF12_water
Cl	-0.812122	-0.771460	2.207476
Cl	2.153334	-4.022969	-0.790775
O	-1.892455	1.256431	0.290646
O	-0.576809	2.015889	-1.337169
N	1.625727	2.158506	0.658352
N	2.411377	1.307333	1.324903
N	3.555499	2.297546	-0.332012
C	-0.557784	1.343247	-0.110784
C	-2.726810	1.263148	-0.872151
C	-1.743600	1.571829	-2.007172
C	-3.473155	-0.039899	-1.094646
C	0.205570	2.211344	0.896551
C	0.092426	-0.033231	-0.264434
C	-4.689986	-0.269072	-0.205547
C	0.021854	-1.023411	0.712599
C	0.855103	-0.312174	-1.394456
C	-4.390724	-0.478840	1.270930
C	0.646605	-2.251522	0.559064
C	1.493469	-1.527395	-1.574596
C	2.317697	2.727464	-0.330729
C	1.374695	-2.493017	-0.592196
C	3.551020	1.431000	0.698750
H	-3.443911	2.080989	-0.750100
H	-1.538009	0.682306	-2.613863
H	-2.090949	2.364177	-2.668057
H	-2.772113	-0.877134	-1.012785
H	-3.812349	-0.031230	-2.135713
H	0.026055	1.872099	1.913061
H	-0.139175	3.242333	0.819021
H	-5.221312	-1.145368	-0.585234
H	-5.379994	0.571944	-0.325199
H	0.962233	0.435918	-2.167212
H	-5.303892	-0.724973	1.814965
H	-3.687222	-1.298688	1.419526
H	-3.960477	0.406447	1.737332
H	0.570775	-3.002941	1.332509
H	2.073544	-1.708464	-2.468358
H	1.893864	3.454045	-1.005011
H	4.423862	0.875930	1.004649

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	1.730217
Cl2	C21	1.728139
O3	C9	1.431185
O3	C8	1.396435
O4	C10	1.416861
O4	C8	1.398867
N5	C12	1.440964
N5	N6	1.336425
N5	C20	1.334473
N6	C22	1.306196
N7	C22	1.346623
N7	C20	1.310338
C8	C12	1.533305
C8	C13	1.530057
C9	C10	1.533055
C9	C11	1.518047
C9	H23	1.094529
C10	H24	1.096172
C10	H25	1.088685
C11	C14	1.524367
C11	H26	1.095045
C11	H27	1.094965
C12	H29	1.089862
C12	H28	1.086557
C13	C15	1.392850
C13	C16	1.391559
C14	C17	1.521034
C14	H31	1.094411
C14	H30	1.092870
C15	C18	1.386414
C16	C19	1.384458
C16	H32	1.080866
C17	H33	1.091069
C17	H34	1.090480
C17	H35	1.089209
C18	C21	1.383414
C18	H36	1.081017
C19	C21	1.382622
C19	H37	1.080779
C20	H38	1.078059
C22	H39	1.078671

Solvation input


CPCM Dielectric	-0.02641755Eh
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	-1817.03183586	Eh
Nuclear Repulsion	2239.06224335	Eh
Electronic Energy	-4056.09407921	Eh
One Electron Energy	-6943.99028788	Eh
Two Electron Energy	2887.89620867	Eh
Potential Energy	-3628.96448121	Eh
Kinetic Energy	1811.93264534	Eh
Virial Ratio	2.00281423
Dispersion correction	-0.024425935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.59398	25.46336	-2.13062
y	13.43038	-12.73742	0.69296
z	-7.21244	5.85002	-1.36242
μ [Debye]			6.66510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03183586	Eh
Final Single Point Energy	-1817.0562618
CPCM Dielectric	-0.02641755	Eh
Nuclear Repulsion	2239.06224335	Eh
Dispersion correction	-0.024425935	Eh

Report data

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