propiconazole_RR_CONF4_water

Title:	propiconazole_RR_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207129
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_CONF4_water
Cl	-0.568199	-0.556541	2.550095
Cl	2.036109	-4.029065	-0.534805
O	-1.743255	1.433794	0.731842
O	-0.730030	1.984710	-1.165493
N	1.802468	2.216819	0.398180
N	2.675237	1.388096	0.978989
N	3.530799	2.223571	-0.919638
C	-0.501664	1.423050	0.095045
C	-2.761962	1.300813	-0.260222
C	-2.000046	1.504661	-1.578677
C	-3.477361	-0.033665	-0.169401
C	0.448778	2.337167	0.875355
C	0.081244	0.016529	-0.043567
C	-4.647050	-0.114344	-1.143625
C	0.105638	-0.909535	0.995853
C	0.703761	-0.348245	-1.233806
C	-5.365186	-1.452692	-1.075376
C	0.696161	-2.155983	0.852560
C	1.308946	-1.581051	-1.403756
C	2.320777	2.691504	-0.736432
C	1.293318	-2.479447	-0.352520
C	3.689573	1.430139	0.157090
H	-3.478894	2.110579	-0.095213
H	-1.901536	0.566729	-2.137778
H	-2.455531	2.247431	-2.231116
H	-3.844893	-0.175803	0.850335
H	-2.771189	-0.846386	-0.368701
H	0.442662	2.080355	1.931888
H	0.118702	3.371400	0.777582
H	-4.297157	0.053474	-2.166868
H	-5.352467	0.693140	-0.927759
H	0.725549	0.347358	-2.060929
H	-5.742390	-1.649208	-0.070309
H	-6.215138	-1.483045	-1.757648
H	-4.698303	-2.273978	-1.342922
H	0.695272	-2.857908	1.674700
H	1.782739	-1.828941	-2.342897
H	1.799424	3.382607	-1.378993
H	4.590654	0.868592	0.346506

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	1.730413
Cl2	C21	1.728086
O3	C9	1.428159
O3	C8	1.395412
O4	C10	1.419193
O4	C8	1.398774
N5	C12	1.440367
N5	N6	1.336356
N5	C20	1.334659
N6	C22	1.306202
N7	C22	1.346880
N7	C20	1.310221
C8	C12	1.532264
C8	C13	1.528822
C9	C10	1.536357
C9	C11	1.516864
C9	H23	1.094048
C10	H24	1.096364
C10	H25	1.088508
C11	C14	1.524400
C11	H27	1.094950
C11	H26	1.093227
C12	H29	1.090022
C12	H28	1.087314
C13	C15	1.392330
C13	C16	1.391854
C14	C17	1.520379
C14	H30	1.094356
C14	H31	1.093728
C15	C18	1.386681
C16	C19	1.383814
C16	H32	1.080958
C17	H33	1.091357
C17	H35	1.091249
C17	H34	1.090337
C18	C21	1.383273
C18	H36	1.081024
C19	C21	1.382916
C19	H37	1.080701
C20	H38	1.078108
C22	H39	1.078499

Solvation input


CPCM Dielectric	-0.02712122Eh
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	-1817.03416768	Eh
Nuclear Repulsion	2216.24481325	Eh
Electronic Energy	-4033.27898092	Eh
One Electron Energy	-6898.22328100	Eh
Two Electron Energy	2864.94430008	Eh
Potential Energy	-3628.96998666	Eh
Kinetic Energy	1811.93581899	Eh
Virial Ratio	2.00281376
Dispersion correction	-0.023439777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.53516	28.26972	-2.26544
y	10.63818	-10.01437	0.62382
z	-13.27981	12.25882	-1.02099
μ [Debye]			6.51206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03416768	Eh
Final Single Point Energy	-1817.05760745
CPCM Dielectric	-0.02712122	Eh
Nuclear Repulsion	2216.24481325	Eh
Dispersion correction	-0.023439777	Eh

Report data

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