ipconazole_RRS_CONF25_gas

Title:	ipconazole_RRS_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208348
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_RRS_CONF25_gas
Cl	4.955800	1.337086	1.790110
O	-0.849420	0.092899	1.166196
N	-0.564571	-2.043557	-0.758794
N	-0.166735	-2.381476	-1.989658
N	1.186689	-3.300690	-0.458383
C	-1.657319	0.109521	0.017585
C	-3.073574	0.645267	0.356170
C	-1.219389	1.166486	-1.021285
C	-3.646909	1.043942	-1.018014
C	-2.435288	1.295839	-1.935160
C	-4.031447	-0.215416	1.188184
C	-1.798266	-1.320821	-0.538947
C	0.102371	1.004244	-1.771753
C	-3.452522	-0.640123	2.535571
C	-5.337929	0.544537	1.417987
C	1.325263	1.088067	-0.893033
C	0.252180	-2.606481	0.143718
C	2.230765	0.035643	-0.809791
C	1.585751	2.230420	-0.134573
C	3.346518	0.099884	0.012409
C	2.697474	2.315934	0.685795
C	0.886473	-3.130501	-1.761306
C	3.573112	1.242521	0.758985
H	-2.890933	1.559961	0.935139
H	-1.150694	2.097441	-0.443087
H	-4.282316	1.925357	-0.938298
H	-4.282057	0.247468	-1.415183
H	-2.386035	0.561854	-2.743803
H	-2.467689	2.274459	-2.415347
H	-4.285271	-1.118046	0.617833
H	-2.331383	-1.335052	-1.487858
H	-2.387081	-1.909993	0.164178
H	0.150378	1.810914	-2.511059
H	0.111563	0.075386	-2.343994
H	0.068044	0.243355	0.916407
H	-2.572174	-1.272720	2.443225
H	-3.158333	0.230127	3.124565
H	-4.197619	-1.192836	3.110022
H	-5.155677	1.476884	1.957721
H	-6.029952	-0.048881	2.016866
H	-5.847210	0.793163	0.486944
H	0.123137	-2.491968	1.208146
H	2.071641	-0.854943	-1.401761
H	0.910657	3.076584	-0.183430
H	4.027871	-0.737535	0.069019
H	2.883132	3.209661	1.265310
H	1.452679	-3.574332	-2.565445

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	1.727422
O2	C6	1.404380
O2	H35	0.962690
N3	C12	1.446611
N3	C17	1.341079
N3	N4	1.336970
N4	C22	1.312414
N5	C22	1.347851
N5	C17	1.310633
C6	C7	1.551593
C6	C8	1.545383
C6	C12	1.541257
C7	C9	1.541440
C7	C11	1.533148
C7	H24	1.097829
C8	C13	1.528586
C8	C10	1.526535
C8	H25	1.098048
C9	C10	1.540336
C9	H27	1.093402
C9	H26	1.089490
C10	H28	1.093190
C10	H29	1.090562
C11	C15	1.528801
C11	C14	1.526755
C11	H30	1.097482
C12	H32	1.090051
C12	H31	1.088507
C13	C16	1.508191
C13	H33	1.095260
C13	H34	1.091019
C14	H37	1.091236
C14	H38	1.091171
C14	H36	1.087989
C15	H39	1.092611
C15	H40	1.090732
C15	H41	1.089965
C16	C19	1.395738
C16	C18	1.390848
C17	H42	1.078319
C18	C20	1.387460
C18	H43	1.081153
C19	C21	1.384285
C19	H44	1.083574
C20	C23	1.383597
C20	H45	1.081072
C21	C23	1.387197
C21	H46	1.081228
C22	H47	1.078988

Total SCF energy

	Value	Units
Total Energy	-1400.13920083	Eh
Nuclear Repulsion	2183.91005255	Eh
Electronic Energy	-3584.04925338	Eh
One Electron Energy	-6251.61437457	Eh
Two Electron Energy	2667.56512119	Eh
Potential Energy	-2795.38040532	Eh
Kinetic Energy	1395.24120448	Eh
Virial Ratio	2.00351050
Dispersion correction	-0.029235489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.62336	44.26606	-1.35730
y	2.59847	-1.78121	0.81725
z	-2.77197	2.37623	-0.39574
μ [Debye]			4.15082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13920083	Eh
Final Single Point Energy	-1400.16843632
Nuclear Repulsion	2183.91005255	Eh
Dispersion correction	-0.029235489	Eh

Report data

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