ipconazole_RRR_CONF110_water

Title:	ipconazole_RRR_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436671
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_CONF110_water
Cl	5.976639	1.697351	-0.069161
O	-2.500460	-0.839827	-1.630887
N	-2.591007	1.419075	0.305645
N	-2.766391	1.879969	-0.937180
N	-2.273466	3.565763	0.449205
C	-1.886158	-0.861767	-0.354207
C	-1.777312	-2.345778	0.053420
C	-0.404742	-0.445792	-0.507867
C	-0.724653	-2.853356	-0.945016
C	0.219630	-1.667056	-1.210198
C	-3.080716	-3.162901	0.112374
C	-2.696207	0.003211	0.613469
C	0.302659	-0.122406	0.816908
C	-2.826928	-4.655488	-0.098322
C	-3.806759	-2.992883	1.446579
C	1.722161	0.326826	0.608339
C	-2.297425	2.433380	1.115366
C	1.993697	1.548763	-0.005456
C	2.798945	-0.458391	1.007640
C	3.293811	1.977329	-0.219044
C	4.109591	-0.047138	0.805249
C	-2.564710	3.166956	-0.799837
C	4.344924	1.170353	0.190280
H	-1.328725	-2.375994	1.054210
H	-0.341017	0.442370	-1.143982
H	-1.202635	-3.171704	-1.872630
H	-0.194458	-3.721723	-0.554375
H	1.223720	-1.863517	-0.831935
H	0.329766	-1.488568	-2.279531
H	-3.743922	-2.825788	-0.690594
H	-2.369981	-0.125024	1.644236
H	-3.749407	-0.273529	0.565048
H	0.293808	-0.991469	1.478838
H	-0.225543	0.672452	1.348022
H	-2.591603	0.088668	-1.892573
H	-3.759483	-5.215154	-0.004762
H	-2.417434	-4.878021	-1.083175
H	-2.134342	-5.051610	0.648438
H	-3.192789	-3.367806	2.269354
H	-4.740366	-3.558457	1.452833
H	-4.062973	-1.960457	1.679719
H	-2.121713	2.308786	2.172201
H	1.178699	2.189194	-0.322418
H	2.619677	-1.410806	1.491151
H	3.482058	2.929767	-0.695534
H	4.931505	-0.673190	1.124865
H	-2.628605	3.841005	-1.639220

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	1.734223
O2	H35	0.968963
O2	C6	1.416955
N3	N4	1.337085
N3	C12	1.452754
N3	C17	1.330659
N4	C22	1.309914
N5	C17	1.314015
N5	C22	1.343122
C6	C7	1.542821
C6	C12	1.529955
C6	C8	1.546363
C7	H24	1.097144
C7	C9	1.537075
C7	C11	1.539489
C8	H25	1.094319
C8	C13	1.536237
C8	C10	1.540972
C9	H27	1.089848
C9	C10	1.539253
C9	H26	1.091000
C10	H29	1.089707
C10	H28	1.090815
C11	C15	1.528446
C11	C14	1.528600
C11	H30	1.094644
C12	H31	1.088737
C12	H32	1.090027
C13	C16	1.503428
C13	H34	1.092190
C13	H33	1.092474
C14	H37	1.089560
C14	H36	1.091622
C14	H38	1.092812
C15	H39	1.092925
C15	H41	1.088992
C15	H40	1.091575
C16	C18	1.394133
C16	C19	1.391212
C17	H42	1.078563
C18	C20	1.385491
C18	H43	1.083900
C19	H44	1.083058
C19	C21	1.388483
C20	H45	1.081489
C20	C23	1.386937
C21	C23	1.384143
C21	H46	1.081498
C22	H47	1.078419

Solvation input


CPCM Dielectric	-0.03028802Eh
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	-1400.15747346	Eh
Nuclear Repulsion	2116.88779748	Eh
Electronic Energy	-3517.04527094	Eh
One Electron Energy	-6117.66245553	Eh
Two Electron Energy	2600.61718460	Eh
Potential Energy	-2795.41809529	Eh
Kinetic Energy	1395.26062183	Eh
Virial Ratio	2.00350963
Dispersion correction	-0.026680842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.10684	32.31387	-0.79296
y	-31.11816	30.02568	-1.09248
z	3.46189	-1.96530	1.49659
μ [Debye]			5.12291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15747346	Eh
Final Single Point Energy	-1400.1841543
CPCM Dielectric	-0.03028802	Eh
Nuclear Repulsion	2116.88779748	Eh
Dispersion correction	-0.026680842	Eh

Report data

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