ipconazole_RSR_CONF67_gas

Title:	ipconazole_RSR_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208231
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_CONF67_gas
Cl	5.476585	0.795458	-0.135260
O	-1.188670	0.547742	1.202254
N	-0.312801	-2.023596	0.037082
N	-0.273056	-2.094057	1.370305
N	-0.405558	-4.147298	0.496996
C	-1.354852	0.247164	-0.158148
C	-2.806711	-0.188586	-0.493551
C	-1.206163	1.569340	-0.966643
C	-3.563680	1.136733	-0.438835
C	-2.637818	2.126773	-1.139967
C	-3.470195	-1.342509	0.283320
C	-0.283230	-0.745773	-0.642004
C	-0.260585	2.611076	-0.358812
C	-3.960400	-0.978097	1.683404
C	-4.636273	-1.903744	-0.531138
C	1.179023	2.186932	-0.282050
C	-0.390429	-3.258609	-0.467399
C	1.761324	1.786895	0.916717
C	1.964907	2.156989	-1.431407
C	3.079684	1.361669	0.970493
C	3.283051	1.731415	-1.398400
C	-0.333898	-3.386216	1.602129
C	3.833410	1.331230	-0.191236
H	-2.778624	-0.498739	-1.549464
H	-0.815082	1.309319	-1.957125
H	-3.711724	1.436107	0.599946
H	-4.549946	1.082333	-0.901877
H	-2.886361	2.205483	-2.199921
H	-2.730348	3.131926	-0.724796
H	-2.753030	-2.158677	0.391137
H	0.710986	-0.315873	-0.513814
H	-0.421298	-0.948253	-1.704418
H	-0.622648	2.898971	0.628610
H	-0.328283	3.507608	-0.982747
H	-0.955063	-0.265896	1.674814
H	-3.183712	-0.539089	2.304724
H	-4.788980	-0.268852	1.645115
H	-4.327549	-1.870780	2.191988
H	-5.413046	-1.153482	-0.691885
H	-5.100983	-2.746126	-0.016903
H	-4.310308	-2.257734	-1.510801
H	-0.434197	-3.461045	-1.526469
H	1.170502	1.793986	1.822577
H	1.541579	2.475791	-2.377321
H	3.516078	1.051722	1.910023
H	3.879352	1.716763	-2.300366
H	-0.325822	-3.786877	2.603396

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	1.729222
O2	C6	1.403088
O2	H35	0.969480
N3	C12	1.447364
N3	C17	1.336332
N3	N4	1.335675
N4	C22	1.314199
N5	C22	1.343763
N5	C17	1.311509
C6	C8	1.556895
C6	C7	1.552504
C6	C12	1.538965
C7	C11	1.541194
C7	C9	1.527241
C7	H24	1.100880
C8	C10	1.546095
C8	C13	1.532576
C8	H25	1.096180
C9	C10	1.526101
C9	H26	1.091150
C9	H27	1.090911
C10	H28	1.091545
C10	H29	1.091449
C11	C15	1.529073
C11	C14	1.527525
C11	H30	1.091824
C12	H31	1.090739
C12	H32	1.090314
C13	C16	1.502751
C13	H34	1.094371
C13	H33	1.090401
C14	H37	1.091347
C14	H38	1.091027
C14	H36	1.087203
C15	H39	1.091837
C15	H41	1.091468
C15	H40	1.090871
C16	C19	1.392671
C16	C18	1.391455
C17	H42	1.079132
C18	C20	1.386284
C18	H43	1.081528
C19	C21	1.385535
C19	H44	1.084248
C20	C23	1.385151
C20	H45	1.081306
C21	C23	1.385745
C21	H46	1.081357
C22	H47	1.078485

Total SCF energy

	Value	Units
Total Energy	-1400.14231151	Eh
Nuclear Repulsion	2171.60117429	Eh
Electronic Energy	-3571.74348581	Eh
One Electron Energy	-6227.40405139	Eh
Two Electron Energy	2655.66056559	Eh
Potential Energy	-2795.39588585	Eh
Kinetic Energy	1395.25357434	Eh
Virial Ratio	2.00350383
Dispersion correction	-0.028385810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.77027	43.98532	-0.78495
y	1.02936	-0.58587	0.44349
z	-2.86440	1.94700	-0.91739
μ [Debye]			3.26939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14231151	Eh
Final Single Point Energy	-1400.17069733
Nuclear Repulsion	2171.60117429	Eh
Dispersion correction	-0.028385810	Eh

Report data

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