ipconazole_RSR_CONF10_gas

Title:	ipconazole_RSR_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208288
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_CONF10_gas
Cl	5.510979	1.055541	-0.109354
O	-1.152179	0.276743	1.275666
N	-0.248838	-2.157701	-0.136327
N	-0.298206	-2.407009	1.175525
N	-0.433279	-4.319326	0.025906
C	-1.283785	0.097554	-0.109478
C	-2.681938	-0.475752	-0.548634
C	-1.205479	1.497574	-0.771915
C	-3.359160	0.656712	-1.346683
C	-2.661811	1.930410	-0.897363
C	-3.556583	-1.048195	0.583599
C	-0.148990	-0.801559	-0.632429
C	-0.326058	2.532819	-0.068482
C	-4.216698	-0.002995	1.479515
C	-4.621702	-1.969124	-0.009583
C	1.137360	2.192048	-0.056604
C	-0.332097	-3.311450	-0.806311
C	1.766446	1.715894	1.089422
C	1.898330	2.316038	-1.216162
C	3.108471	1.367209	1.082169
C	3.239436	1.969613	-1.243910
C	-0.411050	-3.715194	1.225997
C	3.837901	1.492233	-0.088673
H	-2.504949	-1.315653	-1.229755
H	-0.820701	1.361634	-1.792067
H	-4.440867	0.689193	-1.209786
H	-3.193704	0.513274	-2.417741
H	-2.789677	2.760360	-1.594913
H	-3.040132	2.261826	0.073740
H	-2.920244	-1.675133	1.215806
H	0.824427	-0.397042	-0.352289
H	-0.185354	-0.858279	-1.720616
H	-0.684728	2.687233	0.949059
H	-0.463909	3.485408	-0.588978
H	-0.963647	-0.580728	1.685203
H	-4.771453	-0.495055	2.280145
H	-3.491804	0.661924	1.942264
H	-4.936900	0.605631	0.928805
H	-5.290230	-1.431359	-0.685698
H	-5.240895	-2.407305	0.774415
H	-4.174314	-2.791038	-0.571209
H	-0.310088	-3.370546	-1.883668
H	1.194629	1.602053	2.000658
H	1.437158	2.696251	-2.120836
H	3.582379	0.997102	1.980936
H	3.816479	2.075333	-2.152363
H	-0.479622	-4.245659	2.162543

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	1.729253
O2	C6	1.402873
O2	H35	0.968773
N3	C12	1.447483
N3	C17	1.336768
N3	N4	1.336244
N4	C22	1.314013
N5	C22	1.343759
N5	C17	1.310968
C6	C7	1.573648
C6	C8	1.550810
C6	C12	1.539364
C7	C9	1.542072
C7	C11	1.540989
C7	H24	1.095758
C8	C13	1.529683
C8	C10	1.524463
C8	H25	1.098747
C9	C10	1.520030
C9	H27	1.093213
C9	H26	1.090819
C10	H29	1.093620
C10	H28	1.091670
C11	C15	1.527892
C11	C14	1.526716
C11	H30	1.094378
C12	H31	1.090712
C12	H32	1.090271
C13	C16	1.502617
C13	H34	1.094233
C13	H33	1.089898
C14	H38	1.091970
C14	H36	1.091277
C14	H37	1.087072
C15	H39	1.092361
C15	H41	1.091386
C15	H40	1.090897
C16	C19	1.392488
C16	C18	1.391347
C17	H42	1.079201
C18	C20	1.386602
C18	H43	1.081797
C19	C21	1.385404
C19	H44	1.084286
C20	C23	1.385125
C20	H45	1.081365
C21	C23	1.385866
C21	H46	1.081408
C22	H47	1.078524

Total SCF energy

	Value	Units
Total Energy	-1400.14385191	Eh
Nuclear Repulsion	2166.83827457	Eh
Electronic Energy	-3566.98212649	Eh
One Electron Energy	-6217.85476662	Eh
Two Electron Energy	2650.87264013	Eh
Potential Energy	-2795.40158789	Eh
Kinetic Energy	1395.25773598	Eh
Virial Ratio	2.00350195
Dispersion correction	-0.028374105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.12986	44.40162	-0.72823
y	1.34154	-0.81359	0.52795
z	-2.07799	1.26148	-0.81651
μ [Debye]			3.08778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14385191	Eh
Final Single Point Energy	-1400.17222602
Nuclear Repulsion	2166.83827457	Eh
Dispersion correction	-0.028374105	Eh

Report data

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