ipconazole_RSR_CONF110_water

Title:	ipconazole_RSR_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436513
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_RSR_CONF110_water
Cl	5.101642	3.480016	-0.968987
O	-2.019329	-0.981524	1.615540
N	-0.793808	-2.838128	-0.377381
N	-0.563509	-3.371110	0.827190
N	1.108757	-3.870763	-0.576703
C	-1.918230	-0.692607	0.236965
C	-3.126692	0.191306	-0.191074
C	-0.681468	0.201640	-0.041460
C	-2.614914	1.652506	-0.152638
C	-1.170964	1.596260	0.333331
C	-4.438550	0.008759	0.590176
C	-1.928547	-1.972936	-0.612394
C	0.611014	-0.170901	0.694343
C	-5.529808	0.877510	-0.036437
C	-4.946735	-1.429012	0.651879
C	1.746529	0.731776	0.302479
C	0.213210	-3.134402	-1.195103
C	2.435984	0.516049	-0.888579
C	2.122869	1.813472	1.092788
C	3.466786	1.352541	-1.288692
C	3.150856	2.663793	0.710902
C	0.587355	-3.976945	0.656456
C	3.813914	2.425070	-0.481649
H	-3.347793	-0.063150	-1.235163
H	-0.492216	0.175904	-1.122793
H	-3.222424	2.280964	0.501847
H	-2.669201	2.099166	-1.147467
H	-0.553393	2.387272	-0.092511
H	-1.130205	1.713060	1.420614
H	-4.277061	0.360265	1.615494
H	-1.909626	-1.711479	-1.669081
H	-2.836788	-2.548782	-0.436832
H	0.914799	-1.197714	0.491129
H	0.447554	-0.101332	1.771535
H	-1.434804	-1.724816	1.820946
H	-5.743578	0.555461	-1.059216
H	-6.459507	0.799674	0.530742
H	-5.263694	1.934308	-0.073671
H	-5.092966	-1.842578	-0.349532
H	-5.915856	-1.463745	1.154442
H	-4.279542	-2.091023	1.200200
H	0.249053	-2.808472	-2.222342
H	2.171302	-0.325409	-1.519435
H	1.608618	2.001970	2.027268
H	3.992574	1.166378	-2.215278
H	3.428349	3.499339	1.339343
H	1.061734	-4.522455	1.456742

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	1.734547
O2	C6	1.412148
O2	H35	0.967649
N3	C17	1.330614
N3	N4	1.337198
N3	C12	1.446175
N4	C22	1.311745
N5	C17	1.314021
N5	C22	1.343062
C6	C12	1.536476
C6	C7	1.557209
C6	C8	1.551380
C7	C11	1.537741
C7	C9	1.548709
C7	H24	1.097158
C8	H25	1.098071
C8	C13	1.533200
C8	C10	1.524808
C9	H27	1.091850
C9	H26	1.091961
C9	C10	1.524572
C10	H29	1.094298
C10	H28	1.090154
C11	C14	1.529123
C11	H30	1.095861
C11	C15	1.526186
C12	H32	1.089643
C12	H31	1.088717
C13	H33	1.089920
C13	H34	1.091742
C13	C16	1.502590
C14	H37	1.091829
C14	H38	1.090424
C14	H36	1.093385
C15	H41	1.088146
C15	H40	1.092232
C15	H39	1.093272
C16	C19	1.391505
C16	C18	1.393020
C17	H42	1.078302
C18	C20	1.386493
C18	H43	1.084476
C19	C21	1.387674
C19	H44	1.083161
C20	C23	1.386411
C20	H45	1.081513
C21	H46	1.081701
C21	C23	1.385212
C22	H47	1.078459

Solvation input


CPCM Dielectric	-0.02949837Eh
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	-1400.16015319	Eh
Nuclear Repulsion	2118.61240909	Eh
Electronic Energy	-3518.77256229	Eh
One Electron Energy	-6121.27545988	Eh
Two Electron Energy	2602.50289759	Eh
Potential Energy	-2795.41478418	Eh
Kinetic Energy	1395.25463098	Eh
Virial Ratio	2.00351586
Dispersion correction	-0.027116727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.45802	43.93920	-1.51882
y	-5.88427	5.85364	-0.03063
z	3.59783	-4.70010	-1.10227
μ [Debye]			4.77070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16015319	Eh
Final Single Point Energy	-1400.18726992
CPCM Dielectric	-0.02949837	Eh
Nuclear Repulsion	2118.61240909	Eh
Dispersion correction	-0.027116727	Eh

Report data

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