propiconazole_RS_CONF141_water

Title:	propiconazole_RS_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434568
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF141_water
Cl	1.452024	1.570884	2.170857
Cl	4.925713	0.318859	-1.664894
O	-1.317732	-1.213934	-0.039334
O	-0.713060	-0.434586	1.982297
N	-1.458708	1.476497	-1.040276
N	-2.428126	1.014752	-1.835205
N	-0.891099	2.126106	-3.036156
C	-0.654730	-0.167417	0.611302
C	-1.824620	-2.137115	0.925186
C	-0.949501	-1.826925	2.127439
C	-3.313001	-1.928380	1.155562
C	-1.402305	1.155463	0.361896
C	0.779765	-0.083213	0.094297
C	-3.949812	-3.063057	1.947924
C	1.762582	0.688907	0.712556
C	1.130284	-0.724243	-1.090751
C	-5.433956	-2.832266	2.186968
C	3.038816	0.812947	0.183998
C	2.395376	-0.616528	-1.642437
C	-0.550647	2.125107	-1.771872
C	3.341791	0.156916	-0.995531
C	-2.045292	1.433571	-3.011928
H	-1.643203	-3.145959	0.546054
H	-1.434428	-1.996398	3.088111
H	-0.012374	-2.392648	2.104746
H	-3.806372	-1.848807	0.182879
H	-3.483665	-0.977312	1.671536
H	-0.922334	1.980344	0.885831
H	-2.421032	1.075361	0.737347
H	-3.443874	-3.182519	2.910452
H	-3.806058	-4.004404	1.409735
H	0.397737	-1.325545	-1.608689
H	-5.975100	-2.725528	1.244936
H	-5.883989	-3.662293	2.732425
H	-5.604367	-1.924609	2.768707
H	3.780263	1.417850	0.686872
H	2.629281	-1.126655	-2.566010
H	0.322625	2.595369	-1.346935
H	-2.629963	1.234827	-3.896303

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	1.732331
Cl2	C21	1.727160
O3	C8	1.399320
O3	C9	1.428110
O4	C8	1.398002
O4	C10	1.419711
N5	N6	1.335998
N5	C12	1.439559
N5	C20	1.334355
N6	C22	1.306387
N7	C20	1.309321
N7	C22	1.346237
C8	C13	1.527141
C8	C12	1.539832
C9	C11	1.520500
C9	H23	1.092895
C9	C10	1.519034
C10	H25	1.094881
C10	H24	1.089388
C11	H26	1.093553
C11	H27	1.095393
C11	C14	1.523436
C12	H29	1.088662
C12	H28	1.088719
C13	C16	1.392164
C13	C15	1.394397
C14	H30	1.093940
C14	C17	1.520885
C14	H31	1.093822
C15	C18	1.386915
C16	C19	1.384347
C16	H32	1.080023
C17	H34	1.090412
C17	H33	1.091629
C17	H35	1.091468
C18	C21	1.383278
C18	H36	1.080987
C19	C21	1.382897
C19	H37	1.080707
C20	H38	1.079037
C22	H39	1.078637

Solvation input


CPCM Dielectric	-0.02737584Eh
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	-1817.03290424	Eh
Nuclear Repulsion	2173.32684280	Eh
Electronic Energy	-3990.35974704	Eh
One Electron Energy	-6812.17343234	Eh
Two Electron Energy	2821.81368529	Eh
Potential Energy	-3628.96744662	Eh
Kinetic Energy	1811.93454238	Eh
Virial Ratio	2.00281377
Dispersion correction	-0.022143096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.46697	40.15011	-0.31687
y	-21.34528	20.02058	-1.32470
z	10.17723	-8.63044	1.54679
μ [Debye]			5.23870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03290424	Eh
Final Single Point Energy	-1817.05504734
CPCM Dielectric	-0.02737584	Eh
Nuclear Repulsion	2173.3268428	Eh
Dispersion correction	-0.022143096	Eh

Report data

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