propiconazole_RR_CONF40_water

Title:	propiconazole_RR_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434735
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_CONF40_water
Cl	-0.014171	-0.450657	1.805394
Cl	2.149534	-4.294782	-1.150209
O	-1.393489	1.358838	-0.013817
O	-0.938086	1.464325	-2.188126
N	1.385813	2.210121	0.523155
N	2.486807	1.468639	0.673723
N	1.893800	2.402001	2.626283
C	-0.359864	1.210343	-0.937579
C	-2.632518	1.042951	-0.658429
C	-2.235808	0.897324	-2.131616
C	-3.277353	-0.203535	-0.084388
C	0.691665	2.306042	-0.731958
C	0.255625	-0.192192	-0.917025
C	-3.756986	-0.065891	1.357304
C	0.434883	-0.976195	0.221198
C	0.711482	-0.718645	-2.124431
C	-4.926163	0.895233	1.523804
C	1.010667	-2.237885	0.153673
C	1.295035	-1.969101	-2.219363
C	1.040913	2.747397	1.694422
C	1.433708	-2.724235	-1.068808
C	2.746448	1.611646	1.946740
H	-3.290920	1.905955	-0.527077
H	-2.221473	-0.152592	-2.446629
H	-2.888166	1.449773	-2.805578
H	-2.574857	-1.037789	-0.169398
H	-4.129644	-0.458358	-0.723613
H	0.196877	3.276296	-0.775856
H	1.426647	2.266706	-1.534329
H	-2.926315	0.244646	1.994395
H	-4.055692	-1.053817	1.714711
H	0.604773	-0.137710	-3.029663
H	-5.277141	0.909577	2.556222
H	-4.661179	1.920899	1.262342
H	-5.769437	0.603861	0.894416
H	1.128765	-2.828011	1.051530
H	1.630343	-2.342310	-3.176566
H	0.185772	3.392743	1.815647
H	3.599939	1.135629	2.403349

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	1.728443
Cl2	C21	1.727904
O3	C9	1.431957
O3	C8	1.394191
O4	C8	1.400969
O4	C10	1.417309
N5	N6	1.335909
N5	C12	1.437481
N5	C20	1.333974
N6	C22	1.307072
N7	C22	1.346643
N7	C20	1.309610
C8	C12	1.532498
C8	C13	1.531781
C9	H23	1.093399
C9	C10	1.532601
C9	C11	1.516266
C10	H25	1.088575
C10	H24	1.096249
C11	H26	1.093941
C11	H27	1.095419
C11	C14	1.525605
C12	H28	1.090016
C12	H29	1.088827
C13	C15	1.393681
C13	C16	1.393839
C14	C17	1.522648
C14	H30	1.091940
C14	H31	1.092228
C15	C18	1.388506
C16	H32	1.080887
C16	C19	1.383180
C17	H34	1.091132
C17	H33	1.090540
C17	H35	1.091851
C18	C21	1.382013
C18	H36	1.080899
C19	C21	1.383197
C19	H37	1.080719
C20	H38	1.078162
C22	H39	1.078671

Solvation input


CPCM Dielectric	-0.02849749Eh
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	-1817.03211347	Eh
Nuclear Repulsion	2242.01487477	Eh
Electronic Energy	-4059.04698824	Eh
One Electron Energy	-6950.15921255	Eh
Two Electron Energy	2891.11222430	Eh
Potential Energy	-3628.96101959	Eh
Kinetic Energy	1811.92890612	Eh
Virial Ratio	2.00281645
Dispersion correction	-0.023811695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.05804	28.03944	-2.01860
y	15.33693	-14.94860	0.38833
z	-1.99429	0.04167	-1.95262
μ [Debye]			7.20647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03211347	Eh
Final Single Point Energy	-1817.05592517
CPCM Dielectric	-0.02849749	Eh
Nuclear Repulsion	2242.01487477	Eh
Dispersion correction	-0.023811695	Eh

Report data

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