ipconazole_RSR_CONF57_gas

Title:	ipconazole_RSR_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208237
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_RSR_CONF57_gas
Cl	5.166644	1.425435	1.742330
O	-1.328062	0.997184	1.134367
N	-0.302370	-2.182756	-0.432597
N	0.508337	-2.169174	-1.495071
N	-0.632363	-4.095465	-1.417960
C	-1.316040	0.081663	0.063087
C	-2.765023	-0.380427	-0.170084
C	-0.930909	0.756617	-1.290434
C	-3.362920	0.770522	-0.972622
C	-2.272931	1.062882	-1.999446
C	-3.567771	-0.874673	1.045037
C	-0.385388	-1.074360	0.486330
C	-0.081029	2.024506	-1.162093
C	-4.236513	0.230139	1.858800
C	-4.620175	-1.886248	0.591050
C	1.231828	1.869111	-0.439472
C	-0.973899	-3.342333	-0.403682
C	1.565695	2.708058	0.620523
C	2.154965	0.892059	-0.812935
C	2.771435	2.582499	1.297026
C	3.361123	0.752215	-0.148053
C	0.275082	-3.331511	-2.056766
C	3.664396	1.600283	0.907338
H	-2.690894	-1.224198	-0.869635
H	-0.372072	0.037862	-1.891911
H	-3.532543	1.638921	-0.333375
H	-4.317977	0.514950	-1.434374
H	-2.393958	0.411531	-2.867240
H	-2.316039	2.088340	-2.371409
H	-2.881901	-1.402444	1.719432
H	-0.739584	-1.469329	1.440017
H	0.628719	-0.707635	0.649592
H	-0.667977	2.812474	-0.683513
H	0.121708	2.383913	-2.175550
H	-0.431824	1.312348	1.293361
H	-5.007018	0.739900	1.276969
H	-4.729287	-0.196292	2.734269
H	-3.525801	0.975783	2.204939
H	-5.191894	-2.269258	1.437641
H	-4.172662	-2.741505	0.080573
H	-5.331825	-1.430932	-0.101004
H	-1.685364	-3.590682	0.369705
H	0.875382	3.488232	0.921862
H	1.923473	0.205278	-1.617501
H	3.011162	3.245056	2.117235
H	4.061403	-0.015454	-0.447261
H	0.784314	-3.641263	-2.955819

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	1.727580
O2	C6	1.409242
O2	H35	0.963250
N3	C12	1.442172
N3	C17	1.340301
N3	N4	1.336518
N4	C22	1.311845
N5	C22	1.347277
N5	C17	1.308669
C6	C8	1.560740
C6	C12	1.543255
C6	C7	1.538651
C7	C11	1.537921
C7	C9	1.525199
C7	H24	1.098552
C8	C10	1.548392
C8	C13	1.531767
C8	H25	1.091184
C9	C10	1.525752
C9	H26	1.091570
C9	H27	1.091176
C10	H28	1.091775
C10	H29	1.091686
C11	C15	1.528706
C11	C14	1.526445
C11	H30	1.097164
C12	H31	1.091318
C12	H32	1.090667
C13	C16	1.506626
C13	H34	1.094244
C13	H33	1.092905
C14	H36	1.091816
C14	H37	1.091382
C14	H38	1.086696
C15	H41	1.092107
C15	H40	1.091934
C15	H39	1.090998
C16	C19	1.395094
C16	C18	1.392440
C17	H42	1.079809
C18	C20	1.388247
C18	H43	1.084439
C19	C21	1.384356
C19	H44	1.082859
C20	C23	1.383468
C20	H45	1.081293
C21	C23	1.387460
C21	H46	1.081311
C22	H47	1.078684

Total SCF energy

	Value	Units
Total Energy	-1400.14008650	Eh
Nuclear Repulsion	2166.78827880	Eh
Electronic Energy	-3566.92836530	Eh
One Electron Energy	-6217.43383157	Eh
Two Electron Energy	2650.50546627	Eh
Potential Energy	-2795.38985709	Eh
Kinetic Energy	1395.24977059	Eh
Virial Ratio	2.00350498
Dispersion correction	-0.028629501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.35078	42.85694	-0.49383
y	-1.02188	1.72664	0.70476
z	-3.78060	3.90286	0.12226
μ [Debye]			2.20932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1400865	Eh
Final Single Point Energy	-1400.168716
Nuclear Repulsion	2166.7882788	Eh
Dispersion correction	-0.028629501	Eh

Report data

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