ipconazole_RRR_CONF80_water

Title:	ipconazole_RRR_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436646
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_CONF80_water
Cl	5.993606	1.642618	-0.281470
O	-2.408754	-1.221706	-1.425010
N	-2.591861	1.478574	-0.151329
N	-2.695948	1.606699	-1.477978
N	-2.283384	3.596199	-0.538291
C	-1.873726	-0.896726	-0.156116
C	-1.826891	-2.172163	0.696860
C	-0.372796	-0.568515	-0.333634
C	-0.703818	-2.988310	0.041736
C	0.230770	-1.956010	-0.624885
C	-3.134052	-2.917992	1.007126
C	-2.719685	0.190972	0.504709
C	0.286485	0.105108	0.879948
C	-3.827900	-3.588798	-0.174786
C	-2.870373	-3.955797	2.097985
C	1.713286	0.490567	0.605786
C	-2.344051	2.668289	0.389907
C	2.773681	-0.171444	1.216320
C	2.009202	1.521453	-0.284877
C	4.092121	0.174701	0.952539
C	3.317576	1.881874	-0.563890
C	-2.500988	2.889565	-1.659259
C	4.351976	1.200125	0.059808
H	-1.456276	-1.841475	1.674517
H	-0.244741	0.097873	-1.192536
H	-1.100253	-3.680025	-0.702686
H	-0.178939	-3.595961	0.779054
H	1.252788	-2.031426	-0.251404
H	0.288408	-2.127388	-1.699285
H	-3.834161	-2.186831	1.428173
H	-2.440120	0.334857	1.547031
H	-3.770883	-0.102368	0.492406
H	0.253771	-0.554024	1.750376
H	-0.261064	1.008788	1.158272
H	-2.443445	-0.402529	-1.940646
H	-3.186117	-4.328790	-0.656839
H	-4.717110	-4.118364	0.173359
H	-4.146402	-2.878775	-0.933210
H	-2.211495	-4.750953	1.742419
H	-3.799846	-4.426578	2.422796
H	-2.402786	-3.508267	2.977370
H	-2.226520	2.816200	1.451757
H	2.573803	-0.972392	1.917516
H	1.207272	2.063775	-0.772240
H	4.900971	-0.352201	1.440075
H	3.525561	2.684980	-1.257790
H	-2.519665	3.328698	-2.644151

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	1.734134
O2	C6	1.414906
O2	H35	0.968574
N3	C12	1.450739
N3	C17	1.330326
N3	N4	1.336880
N4	C22	1.310197
N5	C22	1.342852
N5	C17	1.313868
C6	C7	1.535090
C6	C12	1.528209
C6	C8	1.546618
C7	C9	1.535114
C7	H24	1.096596
C7	C11	1.536618
C8	C10	1.540864
C8	H25	1.094616
C8	C13	1.536620
C9	H27	1.090126
C9	C10	1.543853
C9	H26	1.090777
C10	H28	1.090732
C10	H29	1.089508
C11	C15	1.528574
C11	H30	1.096371
C11	C14	1.525884
C12	H31	1.088712
C12	H32	1.091429
C13	C16	1.503165
C13	H34	1.092663
C13	H33	1.092323
C14	H36	1.091718
C14	H38	1.086638
C14	H37	1.091943
C15	H41	1.091897
C15	H39	1.092163
C15	H40	1.091356
C16	C18	1.391204
C16	C19	1.394121
C17	H42	1.078525
C18	C20	1.388409
C18	H43	1.083118
C19	C21	1.385494
C19	H44	1.083848
C20	C23	1.384192
C20	H45	1.081460
C21	H46	1.081543
C21	C23	1.386998
C22	H47	1.078517

Solvation input


CPCM Dielectric	-0.03009495Eh
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	-1400.15764918	Eh
Nuclear Repulsion	2115.05562976	Eh
Electronic Energy	-3515.21327894	Eh
One Electron Energy	-6114.02091406	Eh
Two Electron Energy	2598.80763513	Eh
Potential Energy	-2795.42836144	Eh
Kinetic Energy	1395.27071226	Eh
Virial Ratio	2.00350250
Dispersion correction	-0.026791523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.38902	32.52337	-0.86565
y	-30.22131	29.57810	-0.64322
z	8.58741	-6.81422	1.77318
μ [Debye]			5.27523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15764918	Eh
Final Single Point Energy	-1400.1844407
CPCM Dielectric	-0.03009495	Eh
Nuclear Repulsion	2115.05562976	Eh
Dispersion correction	-0.026791523	Eh

Report data

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