ipconazole_RRR_CONF58_water

Title:	ipconazole_RRR_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436651
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_CONF58_water
Cl	6.350229	1.004755	-0.334334
O	-2.020074	-0.732945	-1.365542
N	-2.798168	1.409162	0.279157
N	-3.648563	1.496987	-0.749713
N	-2.902482	3.530828	-0.184530
C	-1.674569	-0.845736	-0.001702
C	-1.899551	-2.279373	0.603553
C	-0.139170	-0.636990	0.068927
C	-0.495562	-2.857294	0.795784
C	0.344229	-1.631139	1.114045
C	-2.876498	-3.180072	-0.157243
C	-2.499093	0.125328	0.873346
C	0.359832	0.796001	0.246904
C	-2.859618	-4.595566	0.415759
C	-4.311321	-2.656308	-0.120876
C	1.854374	0.878729	0.111430
C	-2.367672	2.627152	0.602653
C	2.684346	0.859650	1.228573
C	2.447635	0.939325	-1.147333
C	4.065642	0.896325	1.103121
C	3.825703	0.979058	-1.295011
C	-3.674321	2.782255	-0.992893
C	4.624977	0.955291	-0.162849
H	-2.311677	-2.141399	1.613654
H	0.237556	-0.993604	-0.897857
H	-0.135959	-3.321385	-0.128796
H	-0.460378	-3.617831	1.575766
H	0.126473	-1.269551	2.125589
H	1.417826	-1.813049	1.059765
H	-2.552214	-3.238976	-1.201082
H	-1.993531	0.300566	1.822845
H	-3.457614	-0.331458	1.122068
H	0.072001	1.177934	1.229493
H	-0.098843	1.444089	-0.503534
H	-2.937397	-0.451870	-1.464536
H	-3.125356	-4.596173	1.475979
H	-3.582310	-5.229072	-0.101945
H	-1.884418	-5.073008	0.318303
H	-4.672665	-2.582625	0.908096
H	-4.981715	-3.334095	-0.652065
H	-4.437249	-1.675538	-0.580017
H	-1.685546	2.814802	1.416366
H	2.250805	0.816432	2.220227
H	1.825751	0.961305	-2.034368
H	4.693219	0.880424	1.983763
H	4.267256	1.030650	-2.280953
H	-4.277260	3.196343	-1.785473

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	1.734459
O2	H35	0.964513
O2	C6	1.411437
N3	C12	1.445938
N3	C17	1.331719
N3	N4	1.337706
N4	C22	1.308325
N5	C17	1.312368
N5	C22	1.345194
C6	C8	1.551133
C6	C12	1.545482
C6	C7	1.572344
C7	H24	1.099631
C7	C11	1.531174
C7	C9	1.530402
C8	C13	1.527790
C8	H25	1.097163
C8	C10	1.521275
C9	C10	1.519867
C9	H27	1.089966
C9	H26	1.095236
C10	H29	1.090251
C10	H28	1.096077
C11	H30	1.094637
C11	C15	1.527864
C11	C14	1.527167
C12	H31	1.089885
C12	H32	1.090541
C13	H33	1.092795
C13	C16	1.502948
C13	H34	1.092501
C14	H38	1.090167
C14	H36	1.093016
C14	H37	1.091619
C15	H41	1.090219
C15	H40	1.091323
C15	H39	1.093061
C16	C18	1.391843
C16	C19	1.392880
C17	H42	1.078257
C18	C20	1.387466
C18	H43	1.083145
C19	C21	1.386528
C19	H44	1.083538
C20	C23	1.385284
C20	H45	1.081497
C21	H46	1.081532
C21	C23	1.386072
C22	H47	1.078512

Solvation input


CPCM Dielectric	-0.03121635Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.15713474	Eh
Nuclear Repulsion	2095.74751598	Eh
Electronic Energy	-3495.90465072	Eh
One Electron Energy	-6075.41496074	Eh
Two Electron Energy	2579.51031002	Eh
Potential Energy	-2795.42071379	Eh
Kinetic Energy	1395.26357905	Eh
Virial Ratio	2.00350726
Dispersion correction	-0.026353720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.77433	33.90711	-0.86722
y	-26.99102	25.83227	-1.15875
z	6.97126	-5.20591	1.76535
μ [Debye]			5.80245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15713474	Eh
Final Single Point Energy	-1400.18348846
CPCM Dielectric	-0.03121635	Eh
Nuclear Repulsion	2095.74751598	Eh
Dispersion correction	-0.026353720	Eh

Report data

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