ipconazole_RRR_CONF22_water

Title:	ipconazole_RRR_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436663
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_CONF22_water
Cl	6.831568	-0.185268	0.049043
O	-1.654579	0.025591	-1.694138
N	-3.346944	1.483308	0.088641
N	-4.133051	1.280594	1.151730
N	-5.375571	1.548281	-0.695044
C	-1.378959	0.033774	-0.309126
C	-2.037878	-1.127843	0.519840
C	0.136047	-0.105185	-0.030183
C	-0.872697	-1.854442	1.205469
C	0.203535	-0.782830	1.331239
C	-3.041797	-2.011154	-0.236605
C	-1.905156	1.389351	0.173720
C	0.969404	1.165530	-0.196721
C	-2.403874	-3.098281	-1.100704
C	-4.019436	-2.652330	0.744752
C	2.440532	0.868304	-0.138131
C	-4.101870	1.631931	-0.999698
C	3.160297	1.013579	1.043997
C	3.110985	0.392193	-1.262494
C	4.508720	0.693086	1.112230
C	4.457848	0.066623	-1.216059
C	-5.331982	1.326191	0.630745
C	5.146169	0.219374	-0.022635
H	-2.607446	-0.651895	1.322653
H	0.506242	-0.836757	-0.762648
H	-0.487916	-2.668271	0.586192
H	-1.162376	-2.289424	2.162332
H	-0.042368	-0.073681	2.128597
H	1.189975	-1.190819	1.553192
H	-3.626987	-1.359202	-0.893224
H	-1.482013	2.201191	-0.418626
H	-1.633857	1.562132	1.213366
H	0.715339	1.891438	0.579080
H	0.732476	1.628679	-1.158493
H	-1.343945	-0.801954	-2.075251
H	-3.148718	-3.542235	-1.762661
H	-1.588378	-2.743243	-1.734673
H	-1.995255	-3.905778	-0.490532
H	-3.499304	-3.267217	1.482798
H	-4.732718	-3.297093	0.227957
H	-4.591175	-1.895108	1.284355
H	-3.694510	1.819158	-1.979183
H	2.665073	1.384781	1.932917
H	2.576430	0.273788	-2.197547
H	5.050822	0.813997	2.040178
H	4.961020	-0.299103	-2.100797
H	-6.214464	1.205395	1.239187

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	1.734775
O2	C6	1.412194
O2	H35	0.962586
N3	N4	1.337616
N3	C12	1.447349
N3	C17	1.332848
N4	C22	1.308029
N5	C17	1.312298
N5	C22	1.344969
C6	C8	1.546726
C6	C12	1.532192
C6	C7	1.571850
C7	H24	1.093363
C7	C11	1.536327
C7	C9	1.534822
C8	H25	1.099430
C8	C10	1.522244
C8	C13	1.528704
C9	H26	1.092647
C9	H27	1.090280
C9	C10	1.523957
C10	H28	1.095053
C10	H29	1.090313
C11	C15	1.526416
C11	C14	1.528221
C11	H30	1.094823
C12	H32	1.088265
C12	H31	1.090416
C13	C16	1.501997
C13	H34	1.093457
C13	H33	1.092410
C14	H37	1.092246
C14	H38	1.091481
C14	H36	1.090905
C15	H39	1.092399
C15	H41	1.091532
C15	H40	1.091589
C16	C19	1.392976
C16	C18	1.391615
C17	H42	1.077213
C18	C20	1.387666
C18	H43	1.083151
C19	C21	1.386431
C19	H44	1.083556
C20	C23	1.385158
C20	H45	1.081472
C21	C23	1.386138
C21	H46	1.081526
C22	H47	1.078688

Solvation input


CPCM Dielectric	-0.03048457Eh
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	-1400.15820429	Eh
Nuclear Repulsion	2090.74455858	Eh
Electronic Energy	-3490.90276287	Eh
One Electron Energy	-6065.22368189	Eh
Two Electron Energy	2574.32091902	Eh
Potential Energy	-2795.43361204	Eh
Kinetic Energy	1395.27540775	Eh
Virial Ratio	2.00349952
Dispersion correction	-0.027032402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.29958	32.22720	0.92762
y	-15.03429	14.53858	-0.49572
z	1.98968	-2.06174	-0.07205
μ [Debye]			2.67964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15820429	Eh
Final Single Point Energy	-1400.18523669
CPCM Dielectric	-0.03048457	Eh
Nuclear Repulsion	2090.74455858	Eh
Dispersion correction	-0.027032402	Eh

Report data

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