ipconazole_RRR_CONF120_water

Title:	ipconazole_RRR_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208398
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRR_CONF120_water
Cl	6.742833	-0.350101	-0.038639
O	-1.723468	0.283599	-1.628017
N	-3.415183	1.547583	0.300609
N	-4.230200	1.250042	1.318903
N	-5.422148	1.746665	-0.515484
C	-1.468734	0.116434	-0.252072
C	-2.103796	-1.135645	0.414107
C	0.034833	-0.074017	0.035867
C	-1.297119	-1.242270	1.721513
C	0.086126	-0.607956	1.466608
C	-2.111716	-2.379237	-0.508455
C	-1.980262	1.406334	0.400839
C	0.912865	1.148337	-0.233710
C	-2.075706	-3.700552	0.255394
C	-3.366835	-2.368134	-1.385092
C	2.374597	0.804560	-0.184240
C	-4.139902	1.831127	-0.780627
C	3.131987	1.017368	0.963549
C	3.000496	0.226691	-1.286723
C	4.473503	0.665681	1.018893
C	4.339334	-0.130771	-1.252952
C	-5.414227	1.385416	0.779194
C	5.065958	0.092157	-0.093719
H	-3.151909	-0.948718	0.663445
H	0.369832	-0.871440	-0.640662
H	-1.217827	-2.264613	2.083880
H	-1.819444	-0.692549	2.506115
H	0.275191	0.203829	2.173530
H	0.898069	-1.323008	1.596985
H	-1.228983	-2.376019	-1.161837
H	-1.524023	2.273618	-0.076858
H	-1.727175	1.447648	1.458282
H	0.702373	1.932381	0.497791
H	0.671573	1.556112	-1.218886
H	-1.424763	-0.501775	-2.099170
H	-2.869859	-3.747701	1.004393
H	-2.226429	-4.534683	-0.432014
H	-1.125736	-3.871859	0.760511
H	-4.254314	-2.537096	-0.770287
H	-3.330937	-3.161434	-2.133374
H	-3.516132	-1.424340	-1.907481
H	-3.704104	2.112201	-1.724467
H	2.675545	1.469842	1.835304
H	2.436420	0.054331	-2.195645
H	5.045523	0.842487	1.919482
H	4.807265	-0.573550	-2.121635
H	-6.313640	1.220926	1.351504

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	C23	1.735090
O2	C6	1.409276
O2	H35	0.963339
N3	C12	1.445336
N3	N4	1.337799
N3	C17	1.332173
N4	C22	1.308255
N5	C22	1.344156
N5	C17	1.312094
C6	C7	1.553963
C6	C8	1.542691
C6	C12	1.533557
C7	C11	1.548452
C7	C9	1.539937
C7	H24	1.093459
C8	C13	1.528974
C8	C10	1.527986
C8	H25	1.098089
C9	C10	1.542951
C9	H27	1.091154
C9	H26	1.087558
C10	H28	1.092922
C10	H29	1.089747
C11	C15	1.530993
C11	C14	1.526642
C11	H30	1.098242
C12	H31	1.090197
C12	H32	1.088093
C13	C16	1.502428
C13	H34	1.093194
C13	H33	1.092761
C14	H36	1.092658
C14	H37	1.091339
C14	H38	1.089464
C15	H39	1.092773
C15	H40	1.091118
C15	H41	1.089003
C16	C19	1.393252
C16	C18	1.391527
C17	H42	1.076920
C18	C20	1.387952
C18	H43	1.083065
C19	C21	1.386148
C19	H44	1.083526
C20	C23	1.384860
C20	H45	1.081447
C21	C23	1.386182
C21	H46	1.081491
C22	H47	1.078675

Solvation input


CPCM Dielectric	-0.03078347Eh
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	-1400.15578982	Eh
Nuclear Repulsion	2090.82952333	Eh
Electronic Energy	-3490.98531315	Eh
One Electron Energy	-6065.27750726	Eh
Two Electron Energy	2574.29219411	Eh
Potential Energy	-2795.42279430	Eh
Kinetic Energy	1395.26700448	Eh
Virial Ratio	2.00350383
Dispersion correction	-0.026520019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.38444	30.37025	0.98580
y	-14.53495	13.99056	-0.54439
z	1.16699	-1.29699	-0.13001
μ [Debye]			2.88141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15578982	Eh
Final Single Point Energy	-1400.18230984
CPCM Dielectric	-0.03078347	Eh
Nuclear Repulsion	2090.82952333	Eh
Dispersion correction	-0.026520019	Eh

Report data

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