propiconazole_RS_CONF285_water

Title:	propiconazole_RS_CONF285_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206925
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_CONF285_water
Cl	0.968553	-0.465629	-2.292902
Cl	5.745991	-0.397634	0.056851
O	-0.966842	-0.621576	-0.066976
O	-0.601617	0.532443	1.820519
N	-2.010940	1.925028	-0.343136
N	-2.760308	2.355237	0.674963
N	-4.051686	1.822850	-1.082933
C	-0.231612	0.427772	0.468881
C	-1.222604	-1.534783	0.993476
C	-1.390899	-0.593476	2.176238
C	-2.408479	-2.422228	0.673821
C	-0.590043	1.737712	-0.243486
C	1.272539	0.183807	0.351651
C	-3.661578	-1.707964	0.181135
C	1.880621	-0.201674	-0.843494
C	2.102047	0.380542	1.451006
C	-4.814348	-2.681654	-0.017265
C	3.251186	-0.385063	-0.942637
C	3.473970	0.203209	1.381554
C	-2.794076	1.596626	-1.370854
C	4.036921	-0.178455	0.177501
C	-3.969233	2.275810	0.182504
H	-0.340139	-2.167696	1.155756
H	-2.429198	-0.283262	2.324575
H	-1.022680	-1.028975	3.105724
H	-2.634845	-2.987933	1.583368
H	-2.102620	-3.164761	-0.068001
H	-0.183931	1.757350	-1.252517
H	-0.149433	2.574518	0.296225
H	-3.450668	-1.200529	-0.761336
H	-3.965575	-0.928632	0.885113
H	1.670579	0.682063	2.394172
H	-4.559524	-3.455077	-0.744543
H	-5.078749	-3.183248	0.915583
H	-5.707142	-2.171969	-0.381102
H	3.694873	-0.683027	-1.882333
H	4.087923	0.364466	2.256370
H	-2.405688	1.219971	-2.303953
H	-4.832019	2.570098	0.759277

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	1.732722
Cl2	C21	1.727286
O3	C9	1.422645
O3	C8	1.388826
O4	C10	1.420280
O4	C8	1.405270
N5	C12	1.436651
N5	N6	1.335349
N5	C20	1.333174
N6	C22	1.307794
N7	C22	1.346589
N7	C20	1.309832
C8	C12	1.533585
C8	C13	1.528310
C9	C10	1.520956
C9	C11	1.515268
C9	H23	1.098025
C10	H24	1.093756
C10	H25	1.090499
C11	C14	1.524195
C11	H26	1.094778
C11	H27	1.093254
C12	H29	1.088884
C12	H28	1.087868
C13	C15	1.395253
C13	C16	1.391176
C14	C17	1.521944
C14	H31	1.093324
C14	H30	1.090974
C15	C18	1.386329
C16	C19	1.385079
C16	H32	1.080112
C17	H33	1.091811
C17	H34	1.091655
C17	H35	1.090522
C18	C21	1.383754
C18	H36	1.081050
C19	C21	1.382868
C19	H37	1.080854
C20	H38	1.078605
C22	H39	1.078736

Solvation input


CPCM Dielectric	-0.02673442Eh
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	-1817.03406567	Eh
Nuclear Repulsion	2181.41366531	Eh
Electronic Energy	-3998.44773099	Eh
One Electron Energy	-6828.26511880	Eh
Two Electron Energy	2829.81738782	Eh
Potential Energy	-3628.96549202	Eh
Kinetic Energy	1811.93142635	Eh
Virial Ratio	2.00281613
Dispersion correction	-0.022860709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.63149	37.62345	0.99196
y	-10.39899	9.44513	-0.95386
z	10.71172	-10.06704	0.64468
μ [Debye]			3.86274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03406567	Eh
Final Single Point Energy	-1817.05692638
CPCM Dielectric	-0.02673442	Eh
Nuclear Repulsion	2181.41366531	Eh
Dispersion correction	-0.022860709	Eh

Report data

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