propiconazole_RR_CONF35_water

Title:	propiconazole_RR_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207133
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_CONF35_water
Cl	-0.466856	-0.461539	2.705362
Cl	2.001324	-4.186190	-0.194393
O	-1.851253	1.246922	0.737102
O	-0.845482	1.671660	-1.230060
N	1.654152	2.184369	0.273221
N	2.584096	1.415522	0.848968
N	3.322810	2.196445	-1.120534
C	-0.612279	1.250268	0.082079
C	-2.866838	1.759700	-0.127570
C	-2.051870	2.414713	-1.232975
C	-3.832589	0.674600	-0.574615
C	0.314032	2.257753	0.796132
C	0.019405	-0.131664	0.035599
C	-3.240634	-0.498937	-1.345977
C	0.123965	-0.952491	1.154861
C	0.573536	-0.599465	-1.152265
C	-4.315830	-1.501634	-1.739149
C	0.723913	-2.201095	1.092982
C	1.189570	-1.835606	-1.239978
C	2.103954	2.626407	-0.903225
C	1.250995	-2.631705	-0.110944
C	3.559737	1.458823	-0.018740
H	-3.428745	2.514499	0.427725
H	-2.505847	2.339717	-2.220665
H	-1.864201	3.472548	-1.020394
H	-4.600344	1.163756	-1.183000
H	-4.352935	0.294046	0.309870
H	0.359372	2.062768	1.864402
H	-0.070484	3.269931	0.662280
H	-2.487201	-1.002648	-0.736077
H	-2.727282	-0.150561	-2.245928
H	0.528198	0.009259	-2.043007
H	-5.066465	-1.046577	-2.388158
H	-3.892683	-2.353455	-2.272565
H	-4.834673	-1.889425	-0.860281
H	0.780529	-2.823089	1.975194
H	1.608981	-2.167362	-2.179236
H	1.530302	3.270227	-1.550108
H	4.489280	0.939387	0.153555

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	1.730363
Cl2	C21	1.728115
O3	C9	1.428990
O3	C8	1.401472
O4	C10	1.416866
O4	C8	1.397735
N5	C12	1.440397
N5	N6	1.336939
N5	C20	1.334820
N6	C22	1.306395
N7	C22	1.346912
N7	C20	1.310611
C8	C12	1.543681
C8	C13	1.520171
C9	C10	1.521557
C9	C11	1.519857
C9	H23	1.092618
C10	H25	1.095183
C10	H24	1.089611
C11	C14	1.524008
C11	H26	1.094922
C11	H27	1.094484
C12	H29	1.090996
C12	H28	1.086865
C13	C15	1.391919
C13	C16	1.391733
C14	C17	1.521851
C14	H31	1.093073
C14	H30	1.092412
C15	C18	1.386643
C16	C19	1.383921
C16	H32	1.079825
C17	H35	1.091782
C17	H33	1.091670
C17	H34	1.090498
C18	C21	1.382996
C18	H36	1.080916
C19	C21	1.382846
C19	H37	1.080821
C20	H38	1.077979
C22	H39	1.078680

Solvation input


CPCM Dielectric	-0.02863702Eh
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	-1817.03191546	Eh
Nuclear Repulsion	2233.90609870	Eh
Electronic Energy	-4050.93801416	Eh
One Electron Energy	-6933.82840742	Eh
Two Electron Energy	2882.89039326	Eh
Potential Energy	-3628.96587204	Eh
Kinetic Energy	1811.93395658	Eh
Virial Ratio	2.00281355
Dispersion correction	-0.024161234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.16973	24.81448	-2.35525
y	13.87658	-12.36893	1.50765
z	-16.02779	15.20908	-0.81871
μ [Debye]			7.40641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03191546	Eh
Final Single Point Energy	-1817.05607669
CPCM Dielectric	-0.02863702	Eh
Nuclear Repulsion	2233.9060987	Eh
Dispersion correction	-0.024161234	Eh

Report data

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