propiconazole_RR_CONF36_water

Title:	propiconazole_RR_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207132
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_CONF36_water
Cl	-0.399545	-0.253562	2.609589
Cl	1.907828	-4.048650	-0.329368
O	-1.754312	1.519054	0.657772
O	-0.819290	1.934924	-1.310373
N	1.792216	2.224549	0.319714
N	2.277254	2.501793	-0.893041
N	3.777873	1.341122	0.308948
C	-0.534231	1.479005	-0.020133
C	-2.793659	1.235527	-0.278161
C	-2.103324	1.425360	-1.639770
C	-3.382167	-0.149500	-0.079559
C	0.418485	2.465650	0.668884
C	0.059503	0.068749	-0.067034
C	-4.586729	-0.389642	-0.982260
C	0.149945	-0.761631	1.047991
C	0.594809	-0.411161	-1.258929
C	-5.183054	-1.775070	-0.790577
C	0.711710	-2.027209	0.978036
C	1.164027	-1.668927	-1.359164
C	2.688510	1.520196	1.012123
C	1.210147	-2.471179	-0.233652
C	3.466198	1.960244	-0.844868
H	-3.573453	1.986780	-0.125753
H	-2.020391	0.479925	-2.187769
H	-2.606370	2.148926	-2.279419
H	-3.684204	-0.262598	0.965128
H	-2.618095	-0.909889	-0.272598
H	0.331149	2.368572	1.749145
H	0.144650	3.486437	0.405508
H	-4.302680	-0.262336	-2.031439
H	-5.348026	0.369305	-0.779985
H	0.568544	0.208407	-2.143564
H	-4.454807	-2.554910	-1.020313
H	-5.512381	-1.925461	0.239110
H	-6.046541	-1.929636	-1.438312
H	0.761136	-2.651589	1.858984
H	1.563194	-2.010194	-2.303738
H	2.514639	1.181495	2.021780
H	4.145066	2.018850	-1.681131

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	1.731664
Cl2	C21	1.727523
O3	C9	1.427095
O3	C8	1.396337
O4	C10	1.420176
O4	C8	1.397798
N5	C12	1.437771
N5	N6	1.335253
N5	C20	1.333749
N6	C22	1.307358
N7	C22	1.346011
N7	C20	1.308906
C8	C12	1.534888
C8	C13	1.530863
C9	C10	1.538369
C9	C11	1.517921
C9	H23	1.093475
C10	H24	1.095914
C10	H25	1.088923
C11	C14	1.524305
C11	H27	1.095108
C11	H26	1.093338
C12	H29	1.089201
C12	H28	1.088125
C13	C15	1.393195
C13	C16	1.391934
C14	C17	1.520446
C14	H30	1.094380
C14	H31	1.093841
C15	C18	1.386420
C16	C19	1.384208
C16	H32	1.080340
C17	H34	1.091480
C17	H33	1.091454
C17	H35	1.090441
C18	C21	1.383379
C18	H36	1.080908
C19	C21	1.382936
C19	H37	1.080749
C20	H38	1.079054
C22	H39	1.078718

Solvation input


CPCM Dielectric	-0.02876462Eh
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	-1817.03384746	Eh
Nuclear Repulsion	2225.51446724	Eh
Electronic Energy	-4042.54831470	Eh
One Electron Energy	-6916.60315561	Eh
Two Electron Energy	2874.05484091	Eh
Potential Energy	-3628.97268104	Eh
Kinetic Energy	1811.93883358	Eh
Virial Ratio	2.00281191
Dispersion correction	-0.023770643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.07322	27.95172	-2.12150
y	7.66885	-7.69051	-0.02166
z	-11.98120	11.75585	-0.22535
μ [Debye]			5.42304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03384746	Eh
Final Single Point Energy	-1817.0576181
CPCM Dielectric	-0.02876462	Eh
Nuclear Repulsion	2225.51446724	Eh
Dispersion correction	-0.023770643	Eh

Report data

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