ipconazole_RSS_CONF8_gas

Title:	ipconazole_RSS_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208026
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_RSS_CONF8_gas
Cl	5.223899	0.243917	-0.668147
O	-1.217833	0.035218	-1.462196
N	-0.269074	1.557344	0.860610
N	0.587706	1.775030	-0.142492
N	1.611280	2.076101	1.822012
C	-1.800284	-0.095289	-0.196287
C	-3.289589	-0.442744	-0.414696
C	-1.262949	-1.298032	0.660889
C	-3.695409	-1.170293	0.859099
C	-2.509914	-2.099368	1.087309
C	-4.223207	0.663095	-0.933171
C	-1.647536	1.217947	0.590308
C	-0.248416	-2.193738	-0.053610
C	-4.894099	1.496447	0.158249
C	-5.302929	0.053448	-1.826264
C	1.121221	-1.596206	-0.222980
C	0.362079	1.739955	2.026206
C	1.909869	-1.319856	0.890159
C	1.647777	-1.316872	-1.479534
C	3.172311	-0.765746	0.765322
C	2.911657	-0.767010	-1.626743
C	1.703458	2.077297	0.479212
C	3.664854	-0.489149	-0.499231
H	-3.248549	-1.207291	-1.202311
H	-0.780057	-0.909875	1.564052
H	-4.639708	-1.708249	0.760048
H	-3.815990	-0.477766	1.697993
H	-2.434591	-2.465420	2.112192
H	-2.618635	-2.979794	0.447176
H	-3.625463	1.329950	-1.564413
H	-2.153206	1.152496	1.554068
H	-2.090067	2.045668	0.033734
H	-0.649048	-2.497588	-1.022795
H	-0.153611	-3.111972	0.535470
H	-0.393901	0.541074	-1.392201
H	-5.579795	0.892263	0.755243
H	-5.482237	2.299310	-0.288579
H	-4.191993	1.965884	0.846928
H	-5.913103	-0.666466	-1.275567
H	-4.865598	-0.465434	-2.679817
H	-5.975900	0.819216	-2.214968
H	-0.124664	1.628945	2.983305
H	1.533858	-1.534695	1.883860
H	1.057927	-1.525167	-2.363224
H	3.760172	-0.536895	1.643078
H	3.303190	-0.549786	-2.611012
H	2.610812	2.306193	-0.056699

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	1.731052
O2	C6	1.399574
O2	H35	0.969357
N3	C12	1.445134
N3	C17	1.338027
N3	N4	1.337039
N4	C22	1.312549
N5	C22	1.345961
N5	C17	1.309654
C6	C8	1.571646
C6	C7	1.544816
C6	C12	1.538393
C7	C11	1.537315
C7	C9	1.522029
C7	H24	1.098432
C8	C10	1.542367
C8	C13	1.530384
C8	H25	1.095242
C9	C10	1.523371
C9	H27	1.094475
C9	H26	1.091287
C10	H29	1.093956
C10	H28	1.090895
C11	C14	1.528322
C11	C15	1.528098
C11	H30	1.095655
C12	H32	1.091206
C12	H31	1.090330
C13	C16	1.503874
C13	H34	1.095060
C13	H33	1.091856
C14	H36	1.091613
C14	H37	1.090940
C14	H38	1.089772
C15	H39	1.092637
C15	H41	1.091046
C15	H40	1.090436
C16	C18	1.391910
C16	C19	1.390761
C17	H42	1.079482
C18	C20	1.384334
C18	H43	1.083966
C19	C21	1.386150
C19	H44	1.082690
C20	C23	1.384991
C20	H45	1.080930
C21	C23	1.384123
C21	H46	1.081328
C22	H47	1.078372

Total SCF energy

	Value	Units
Total Energy	-1400.14151733	Eh
Nuclear Repulsion	2217.10448539	Eh
Electronic Energy	-3617.24600272	Eh
One Electron Energy	-6318.53061661	Eh
Two Electron Energy	2701.28461389	Eh
Potential Energy	-2795.40291885	Eh
Kinetic Energy	1395.26140152	Eh
Virial Ratio	2.00349764
Dispersion correction	-0.030642057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.43828	48.76479	-1.67349
y	-5.82668	5.42803	-0.39865
z	1.54536	-0.93435	0.61100
μ [Debye]			4.64031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14151733	Eh
Final Single Point Energy	-1400.17215939
Nuclear Repulsion	2217.10448539	Eh
Dispersion correction	-0.030642057	Eh

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