ipconazole_RRR_CONF37_gas

Title:	ipconazole_RRR_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208464
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_RRR_CONF37_gas
Cl	6.716514	-0.368853	-0.054835
O	-1.673083	0.157827	-1.649834
N	-3.431265	1.549734	0.298337
N	-4.071995	1.435990	-0.868749
N	-5.542125	1.728657	0.789517
C	-1.493352	0.110223	-0.263294
C	-2.115763	-1.114506	0.465913
C	0.008537	-0.075484	0.015286
C	-1.317471	-1.135803	1.779711
C	0.087536	-0.589001	1.456102
C	-2.059904	-2.397595	-0.400840
C	-1.992318	1.428133	0.363431
C	0.891230	1.133966	-0.290046
C	-1.849055	-3.677588	0.402585
C	-3.343069	-2.527384	-1.220018
C	2.352272	0.786272	-0.231611
C	-4.325553	1.718168	1.277651
C	2.958767	0.110786	-1.287340
C	3.129806	1.093947	0.878635
C	4.295348	-0.247946	-1.242160
C	4.469614	0.742142	0.943901
C	-5.335180	1.546657	-0.526181
C	5.045502	0.070735	-0.120814
H	-3.173354	-0.943202	0.696208
H	0.324955	-0.879684	-0.658205
H	-1.287615	-2.119656	2.242671
H	-1.812084	-0.493239	2.512397
H	0.364563	0.212329	2.147064
H	0.860016	-1.350870	1.558989
H	-1.227974	-2.320623	-1.106832
H	-1.551222	2.275472	-0.165077
H	-1.711732	1.512057	1.413738
H	0.689594	1.942798	0.419053
H	0.643702	1.513672	-1.284916
H	-2.566338	0.480694	-1.837390
H	-1.916535	-4.546354	-0.254065
H	-0.869135	-3.716580	0.879729
H	-2.606623	-3.800722	1.180306
H	-3.552098	-1.633650	-1.804759
H	-4.201629	-2.702938	-0.566935
H	-3.282470	-3.366310	-1.915002
H	-4.049678	1.832153	2.314823
H	2.376610	-0.135844	-2.167613
H	2.686715	1.624678	1.712818
H	4.752941	-0.766634	-2.073256
H	5.060752	0.992097	1.814046
H	-6.129334	1.500201	-1.254379

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	1.729125
O2	C6	1.398951
O2	H35	0.968155
N3	C12	1.445542
N3	C17	1.336853
N3	N4	1.336249
N4	C22	1.313483
N5	C22	1.344251
N5	C17	1.310890
C6	C7	1.555345
C6	C12	1.542283
C6	C8	1.538754
C7	C11	1.549419
C7	C9	1.537462
C7	H24	1.095847
C8	C10	1.531630
C8	C13	1.528118
C8	H25	1.095650
C9	C10	1.541999
C9	H27	1.092867
C9	H26	1.087745
C10	H28	1.093756
C10	H29	1.089842
C11	C15	1.527878
C11	C14	1.525887
C11	H30	1.093827
C12	H31	1.091728
C12	H32	1.090374
C13	C16	1.502980
C13	H33	1.094389
C13	H34	1.093258
C14	H38	1.092667
C14	H36	1.091099
C14	H37	1.090610
C15	H40	1.092914
C15	H41	1.091087
C15	H39	1.088290
C16	C18	1.392365
C16	C19	1.389917
C17	H42	1.079271
C18	C20	1.384622
C18	H43	1.083796
C19	C21	1.386763
C19	H44	1.083451
C20	C23	1.386256
C20	H45	1.081272
C21	C23	1.384215
C21	H46	1.081237
C22	H47	1.078476

Total SCF energy

	Value	Units
Total Energy	-1400.14126937	Eh
Nuclear Repulsion	2092.60629146	Eh
Electronic Energy	-3492.74756083	Eh
One Electron Energy	-6069.03525506	Eh
Two Electron Energy	2576.28769423	Eh
Potential Energy	-2795.39044788	Eh
Kinetic Energy	1395.24917852	Eh
Virial Ratio	2.00350625
Dispersion correction	-0.026499034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.86425	29.71012	-0.15413
y	-13.70972	13.87508	0.16536
z	3.45379	-2.78184	0.67195
μ [Debye]			1.80203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14126937	Eh
Final Single Point Energy	-1400.1677684
Nuclear Repulsion	2092.60629146	Eh
Dispersion correction	-0.026499034	Eh

Report data

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