ipconazole_RRR_CONF2_gas

Title:	ipconazole_RRR_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436715
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRR_CONF2_gas
Cl	5.026683	1.692454	-2.330554
O	-0.311124	-0.963456	-0.633810
N	-2.109163	1.331154	-0.017122
N	-2.127272	1.132772	-1.338101
N	-3.974449	2.218644	-0.698535
C	-0.811792	-0.678803	0.642821
C	-2.145446	-1.427451	1.021680
C	0.222044	-1.182743	1.675295
C	-1.795528	-2.313916	2.225830
C	-0.615011	-1.608696	2.875242
C	-2.881219	-2.138012	-0.124877
C	-1.013371	0.841146	0.789348
C	1.380446	-0.258788	2.052855
C	-2.218022	-3.427215	-0.604882
C	-4.327974	-2.418008	0.278052
C	2.266044	0.220183	0.931851
C	-3.220809	1.979268	0.346654
C	2.787395	-0.655029	-0.016786
C	2.622356	1.561149	0.842329
C	3.635604	-0.211467	-1.015732
C	3.467657	2.026709	-0.154149
C	-3.264276	1.679021	-1.704660
C	3.971223	1.132195	-1.080932
H	-2.843234	-0.667460	1.395872
H	0.637531	-2.098110	1.236948
H	-1.481367	-3.309486	1.904056
H	-2.641094	-2.451235	2.900948
H	-0.948898	-0.733051	3.444362
H	-0.058980	-2.241806	3.568812
H	-2.918052	-1.447305	-0.973156
H	-0.107297	1.372072	0.493074
H	-1.240827	1.104660	1.823625
H	1.998145	-0.799381	2.778296
H	0.999822	0.607707	2.602880
H	-0.811648	-0.460743	-1.292006
H	-2.308371	-4.226897	0.132776
H	-2.708056	-3.782188	-1.512920
H	-1.163369	-3.288759	-0.832083
H	-4.858006	-1.500963	0.541577
H	-4.382555	-3.093148	1.134968
H	-4.876683	-2.889230	-0.538759
H	-3.434278	2.255838	1.367833
H	2.527730	-1.704698	0.012500
H	2.237148	2.266727	1.569733
H	4.029453	-0.905180	-1.745485
H	3.729889	3.074247	-0.206418
H	-3.586241	1.687738	-2.733878

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	1.729000
O2	H35	0.967712
O2	C6	1.400529
N3	C12	1.446120
N3	C17	1.337214
N3	N4	1.335915
N4	C22	1.313595
N5	C22	1.344554
N5	C17	1.310608
C6	C12	1.540243
C6	C8	1.545566
C6	C7	1.575640
C7	H24	1.097504
C7	C9	1.535656
C7	C11	1.536506
C8	H25	1.096665
C8	C10	1.523801
C8	C13	1.529098
C9	H27	1.090698
C9	H26	1.092426
C9	C10	1.520754
C10	H29	1.091347
C10	H28	1.096418
C11	C14	1.527180
C11	C15	1.527694
C11	H30	1.094536
C12	H31	1.091160
C12	H32	1.091286
C13	H34	1.094630
C13	C16	1.506767
C13	H33	1.095471
C14	H36	1.091693
C14	H37	1.091179
C14	H38	1.087696
C15	H39	1.091490
C15	H40	1.092290
C15	H41	1.091014
C16	C19	1.390382
C16	C18	1.392018
C17	H42	1.079290
C18	H43	1.081706
C18	C20	1.383510
C19	H44	1.084132
C19	C21	1.387173
C20	C23	1.386477
C20	H45	1.081154
C21	H46	1.081126
C21	C23	1.382990
C22	H47	1.078437

Total SCF energy

	Value	Units
Total Energy	-1400.14092987	Eh
Nuclear Repulsion	2153.74488571	Eh
Electronic Energy	-3553.88581558	Eh
One Electron Energy	-6191.65307758	Eh
Two Electron Energy	2637.76726201	Eh
Potential Energy	-2795.39516635	Eh
Kinetic Energy	1395.25423648	Eh
Virial Ratio	2.00350237
Dispersion correction	-0.027738111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.17681	29.87972	-0.29710
y	-24.31618	24.01914	-0.29703
z	18.90083	-17.46286	1.43798
μ [Debye]			3.80784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14092987	Eh
Final Single Point Energy	-1400.16866798
Nuclear Repulsion	2153.74488571	Eh
Dispersion correction	-0.027738111	Eh

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