ipconazole_RSR_CONF16_gas

Title:	ipconazole_RSR_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208262
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_CONF16_gas
Cl	5.121535	0.387301	0.948432
O	-1.403278	-0.376015	1.283804
N	0.038726	-1.871939	-0.817360
N	0.812503	-1.864144	0.273063
N	2.060003	-2.188612	-1.553656
C	-1.860404	-0.433487	-0.035678
C	-3.420054	-0.488565	-0.064522
C	-1.445798	0.797133	-0.917574
C	-3.794876	0.291218	-1.329167
C	-2.756322	1.398943	-1.442671
C	-4.136300	-0.043840	1.223437
C	-1.392997	-1.746133	-0.697764
C	-0.596931	1.864234	-0.221262
C	-4.037715	1.439321	1.561555
C	-5.604170	-0.465077	1.169198
C	0.826397	1.486370	0.079913
C	0.803047	-2.066325	-1.898785
C	1.731036	1.254548	-0.952000
C	1.290717	1.391367	1.387563
C	3.051309	0.925166	-0.697316
C	2.609981	1.069018	1.664084
C	2.016132	-2.051696	-0.214950
C	3.482556	0.833322	0.615831
H	-3.718966	-1.536494	-0.191722
H	-0.870163	0.432997	-1.776754
H	-4.817242	0.672628	-1.308885
H	-3.737277	-0.365292	-2.202512
H	-2.653929	1.778039	-2.461067
H	-3.045891	2.251091	-0.824376
H	-3.670834	-0.596771	2.042707
H	-1.811008	-1.831506	-1.702076
H	-1.760813	-2.592544	-0.113154
H	-1.093238	2.186651	0.695018
H	-0.585308	2.740596	-0.877651
H	-0.497401	-0.718845	1.324914
H	-3.005785	1.775054	1.646388
H	-4.544000	2.063869	0.822465
H	-4.518011	1.635296	2.521591
H	-6.150697	0.053020	0.378321
H	-6.108401	-0.236493	2.109210
H	-5.710659	-1.537255	0.994311
H	0.403881	-2.120954	-2.900237
H	1.404306	1.330698	-1.982622
H	0.609049	1.572092	2.209509
H	3.734773	0.728941	-1.511401
H	2.954006	0.997110	2.686751
H	2.888689	-2.089727	0.417398

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	1.730841
O2	C6	1.397605
O2	H35	0.969451
N3	C12	1.442207
N3	C17	1.338452
N3	N4	1.337092
N4	C22	1.312271
N5	C22	1.346404
N5	C17	1.309201
C6	C8	1.569734
C6	C7	1.560889
C6	C12	1.542682
C7	C11	1.539359
C7	C9	1.532279
C7	H24	1.097125
C8	C10	1.534723
C8	C13	1.531055
C8	H25	1.096422
C9	C10	1.522673
C9	H27	1.094100
C9	H26	1.091383
C10	H29	1.091923
C10	H28	1.091480
C11	C15	1.528079
C11	C14	1.524405
C11	H30	1.092518
C12	H32	1.092460
C12	H31	1.091176
C13	C16	1.503113
C13	H34	1.094985
C13	H33	1.090799
C14	H37	1.092080
C14	H38	1.091219
C14	H36	1.088482
C15	H39	1.092064
C15	H41	1.091554
C15	H40	1.090927
C16	C18	1.391746
C16	C19	1.390887
C17	H42	1.079455
C18	C20	1.384369
C18	H43	1.083851
C19	C21	1.385940
C19	H44	1.083018
C20	C23	1.385195
C20	H45	1.080908
C21	C23	1.384115
C21	H46	1.081375
C22	H47	1.078270

Total SCF energy

	Value	Units
Total Energy	-1400.13936435	Eh
Nuclear Repulsion	2225.34323149	Eh
Electronic Energy	-3625.48259584	Eh
One Electron Energy	-6335.10450332	Eh
Two Electron Energy	2709.62190747	Eh
Potential Energy	-2795.40146137	Eh
Kinetic Energy	1395.26209701	Eh
Virial Ratio	2.00349559
Dispersion correction	-0.031207441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.95692	48.41977	-1.53715
y	5.82358	-5.75898	0.06460
z	-2.25524	1.49434	-0.76090
μ [Debye]			4.36270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13936435	Eh
Final Single Point Energy	-1400.1705718
Nuclear Repulsion	2225.34323149	Eh
Dispersion correction	-0.031207441	Eh

Report data

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