ipconazole_RRR_CONF138_gas

Title:	ipconazole_RRR_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208475
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_CONF138_gas
Cl	4.053906	2.927633	1.597994
O	-2.738444	-0.699727	-1.175934
N	-0.974010	1.050579	0.439131
N	-1.566891	1.727126	-0.550394
N	-0.307361	3.107688	0.674939
C	-1.536146	-1.147345	-0.600075
C	-1.687137	-2.659517	-0.342486
C	-0.438133	-1.123589	-1.698996
C	-1.721643	-3.227764	-1.769206
C	-0.936599	-2.234493	-2.646532
C	-2.791190	-3.230609	0.566928
C	-1.247632	-0.355242	0.675897
C	1.005168	-1.413027	-1.255919
C	-2.457063	-3.133889	2.055822
C	-4.209687	-2.730851	0.309046
C	1.737670	-0.320179	-0.526395
C	-0.231060	1.893204	1.163122
C	1.923213	0.931104	-1.110440
C	2.300059	-0.541078	0.725940
C	2.629900	1.931609	-0.467075
C	3.017089	0.447675	1.385294
C	-1.133473	2.953862	-0.373359
C	3.176194	1.683653	0.783003
H	-0.744638	-2.984825	0.115263
H	-0.449674	-0.154166	-2.205532
H	-2.750908	-3.317240	-2.117699
H	-1.295218	-4.231563	-1.792056
H	-0.103814	-2.712643	-3.164592
H	-1.580990	-1.814016	-3.416508
H	-2.788637	-4.302582	0.332585
H	-0.394975	-0.765083	1.216451
H	-2.119600	-0.424846	1.328509
H	1.572761	-1.635395	-2.164866
H	1.048913	-2.332986	-0.666581
H	-2.639211	0.249657	-1.341595
H	-3.138799	-3.753092	2.640866
H	-1.442253	-3.478197	2.267091
H	-2.551076	-2.118209	2.442732
H	-4.488493	-2.791345	-0.741549
H	-4.342676	-1.695417	0.618640
H	-4.918431	-3.339276	0.874011
H	0.354354	1.581084	2.014077
H	1.504780	1.136243	-2.088435
H	2.189368	-1.510576	1.198516
H	2.748280	2.901990	-0.927971
H	3.452057	0.254499	2.356434
H	-1.427886	3.760378	-1.026035

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	1.726869
O2	C6	1.406235
O2	H35	0.968824
N3	C12	1.451640
N3	N4	1.337305
N3	C17	1.336471
N4	C22	1.313040
N5	C22	1.343522
N5	C17	1.311151
C6	C8	1.553649
C6	C7	1.541368
C6	C12	1.529304
C7	C11	1.540167
C7	C9	1.536107
C7	H24	1.097116
C8	C10	1.542855
C8	C13	1.537273
C8	H25	1.093843
C9	C10	1.540319
C9	H27	1.090859
C9	H26	1.090339
C10	H28	1.091121
C10	H29	1.088533
C11	C14	1.528987
C11	C15	1.525908
C11	H30	1.097292
C12	H32	1.091364
C12	H31	1.089584
C13	C16	1.504354
C13	H33	1.094438
C13	H34	1.093416
C14	H37	1.092255
C14	H36	1.091079
C14	H38	1.090937
C15	H41	1.091643
C15	H40	1.088879
C15	H39	1.088642
C16	C18	1.393285
C16	C19	1.390475
C17	H42	1.079005
C18	C20	1.383595
C18	H43	1.083348
C19	C21	1.387989
C19	H44	1.084208
C20	C23	1.386584
C20	H45	1.080777
C21	C23	1.384092
C21	H46	1.081493
C22	H47	1.078486

Total SCF energy

	Value	Units
Total Energy	-1400.13573379	Eh
Nuclear Repulsion	2225.39826104	Eh
Electronic Energy	-3625.53399483	Eh
One Electron Energy	-6335.01575796	Eh
Two Electron Energy	2709.48176313	Eh
Potential Energy	-2795.39897325	Eh
Kinetic Energy	1395.26323946	Eh
Virial Ratio	2.00349217
Dispersion correction	-0.030886212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.57323	28.68905	0.11582
y	-34.92389	33.75176	-1.17212
z	-6.39330	6.37793	-0.01537
μ [Debye]			2.99406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13573379	Eh
Final Single Point Energy	-1400.16662
Nuclear Repulsion	2225.39826104	Eh
Dispersion correction	-0.030886212	Eh

Report data

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