propiconazole_RR_CONF96_water

Title:	propiconazole_RR_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207091
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_CONF96_water
Cl	0.024297	-1.303102	2.035795
Cl	1.473300	-5.340942	-1.124649
O	-0.870490	0.773538	0.169645
O	0.271098	1.184275	-1.723876
N	1.175607	2.561421	0.693011
N	1.380592	3.619352	-0.096983
N	0.254429	4.222744	1.748983
C	0.353708	0.562357	-0.472789
C	-1.710888	1.576096	-0.659206
C	-1.103304	1.348530	-2.028615
C	-3.153657	1.148197	-0.520264
C	1.508145	1.219292	0.300768
C	0.614372	-0.933518	-0.611292
C	-3.720016	1.281327	0.890959
C	0.493956	-1.826929	0.452804
C	1.020765	-1.453189	-1.835734
C	-3.714569	2.704019	1.431562
C	0.756511	-3.180217	0.305106
C	1.284294	-2.801272	-2.013558
C	0.489125	2.933806	1.774615
C	1.147588	-3.655275	-0.934599
C	0.817811	4.585589	0.580103
H	-1.600957	2.632011	-0.379776
H	-1.514060	0.454578	-2.513367
H	-1.216159	2.196890	-2.701225
H	-3.254464	0.113906	-0.861060
H	-3.743173	1.762079	-1.208603
H	2.406782	1.237062	-0.313448
H	1.744100	0.655635	1.200922
H	-3.168970	0.626330	1.569951
H	-4.746660	0.908385	0.878808
H	1.135733	-0.792328	-2.682833
H	-2.703591	3.095114	1.556993
H	-4.250127	3.384817	0.766602
H	-4.198074	2.751805	2.407940
H	0.656127	-3.850361	1.147435
H	1.592290	-3.171386	-2.981149
H	0.206468	2.246114	2.555664
H	0.818583	5.602114	0.219395

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	1.732292
Cl2	C21	1.727333
O3	C9	1.427362
O3	C8	1.398563
O4	C10	1.417331
O4	C8	1.399580
N5	C12	1.437270
N5	N6	1.336161
N5	C20	1.334090
N6	C22	1.307204
N7	C22	1.347344
N7	C20	1.310382
C8	C12	1.537101
C8	C13	1.524720
C9	C10	1.515330
C9	C11	1.511286
C9	H23	1.097781
C10	H24	1.096748
C10	H25	1.088511
C11	C14	1.526446
C11	H27	1.094619
C11	H26	1.093646
C12	H28	1.088635
C12	H29	1.087962
C13	C15	1.394627
C13	C16	1.390853
C14	C17	1.521951
C14	H30	1.092567
C14	H31	1.092351
C15	C18	1.386412
C16	C19	1.385062
C16	H32	1.080524
C17	H34	1.092007
C17	H33	1.091222
C17	H35	1.090585
C18	C21	1.384012
C18	H36	1.081059
C19	C21	1.382810
C19	H37	1.080777
C20	H38	1.078357
C22	H39	1.078626

Solvation input


CPCM Dielectric	-0.02549490Eh
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	-1817.03455767	Eh
Nuclear Repulsion	2190.23971581	Eh
Electronic Energy	-4007.27427347	Eh
One Electron Energy	-6845.82772520	Eh
Two Electron Energy	2838.55345172	Eh
Potential Energy	-3628.96422547	Eh
Kinetic Energy	1811.92966780	Eh
Virial Ratio	2.00281738
Dispersion correction	-0.022877268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.56020	22.00528	-0.55492
y	27.48737	-28.44972	-0.96235
z	-2.44203	1.51349	-0.92854
μ [Debye]			3.68013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03455767	Eh
Final Single Point Energy	-1817.05743494
CPCM Dielectric	-0.0254949	Eh
Nuclear Repulsion	2190.23971581	Eh
Dispersion correction	-0.022877268	Eh

Report data

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