ipconazole_RSR_CONF1_water

Title:	ipconazole_RSR_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436520
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF1_water
Cl	5.125270	0.354119	0.956299
O	-1.311507	0.151141	1.146161
N	-0.160243	-1.956265	-0.536075
N	0.635193	-1.815499	0.531097
N	1.820325	-2.529132	-1.228254
C	-1.825501	-0.147594	-0.129990
C	-3.370730	0.095488	-0.126351
C	-1.257690	0.783252	-1.257597
C	-3.562000	1.381350	-0.930653
C	-2.501590	1.262936	-2.010204
C	-4.071375	0.081392	1.236899
C	-1.566288	-1.620746	-0.484631
C	-0.427169	1.967795	-0.740911
C	-5.542501	0.461747	1.077522
C	-3.983633	-1.274477	1.932276
C	0.961877	1.594348	-0.298705
C	0.563620	-2.369162	-1.574704
C	1.373487	1.706220	1.026240
C	1.883397	1.120217	-1.230806
C	2.651620	1.336591	1.420896
C	3.164378	0.747430	-0.858768
C	1.809383	-2.160643	0.063917
C	3.535183	0.852245	0.472032
H	-3.822406	-0.711747	-0.721027
H	-0.616530	0.214170	-1.937915
H	-3.383501	2.261872	-0.304025
H	-4.569023	1.475183	-1.337646
H	-2.811509	0.509930	-2.740596
H	-2.325489	2.187757	-2.562211
H	-3.604011	0.832536	1.880786
H	-1.980526	-1.842999	-1.467250
H	-2.056253	-2.281005	0.231793
H	-0.947358	2.494871	0.060496
H	-0.338900	2.679855	-1.566057
H	-0.424661	-0.229433	1.227080
H	-6.054723	-0.216517	0.389790
H	-6.060621	0.404971	2.036769
H	-5.674203	1.476286	0.700634
H	-2.959087	-1.567762	2.154684
H	-4.433100	-2.058984	1.317600
H	-4.525682	-1.256897	2.880010
H	0.136993	-2.554072	-2.547991
H	0.687045	2.086646	1.772207
H	1.601723	1.037085	-2.273963
H	2.947929	1.423175	2.457668
H	3.860433	0.375887	-1.598366
H	2.688393	-2.161414	0.688408

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	1.735229
O2	C6	1.407833
O2	H35	0.968442
N3	N4	1.338428
N3	C17	1.331620
N3	C12	1.446438
N4	C22	1.310001
N5	C17	1.313364
N5	C22	1.343730
C6	C8	1.568560
C6	C7	1.564236
C6	C12	1.537250
C7	C9	1.528701
C7	H24	1.099672
C7	C11	1.532825
C8	C13	1.536187
C8	H25	1.094428
C8	C10	1.530948
C9	H26	1.095374
C9	H27	1.090203
C9	C10	1.517867
C10	H28	1.093865
C10	H29	1.091337
C11	C15	1.526312
C11	C14	1.527836
C11	H30	1.094183
C12	H31	1.089279
C12	H32	1.090537
C13	H33	1.091173
C13	C16	1.504811
C13	H34	1.093475
C14	H38	1.090266
C14	H37	1.091708
C14	H36	1.093338
C15	H39	1.088658
C15	H41	1.091937
C15	H40	1.093297
C16	C19	1.393848
C16	C18	1.391911
C17	H42	1.078652
C18	C20	1.387805
C18	H43	1.082771
C19	C21	1.385025
C19	H44	1.083710
C20	H45	1.081754
C20	C23	1.384058
C21	C23	1.385464
C21	H46	1.081454
C22	H47	1.078262

Solvation input


CPCM Dielectric	-0.02798828Eh
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	-1400.15874922	Eh
Nuclear Repulsion	2218.55177416	Eh
Electronic Energy	-3618.71052338	Eh
One Electron Energy	-6321.74428963	Eh
Two Electron Energy	2703.03376625	Eh
Potential Energy	-2795.42459711	Eh
Kinetic Energy	1395.26584789	Eh
Virial Ratio	2.00350679
Dispersion correction	-0.030488092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.89957	46.60233	-2.29724
y	3.71124	-3.60609	0.10515
z	-2.75376	1.23888	-1.51489
μ [Debye]			6.99953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15874922	Eh
Final Single Point Energy	-1400.18923731
CPCM Dielectric	-0.02798828	Eh
Nuclear Repulsion	2218.55177416	Eh
Dispersion correction	-0.030488092	Eh

Report data

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