ipconazole_RSS_CONF7_water

Title:	ipconazole_RSS_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436434
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_RSS_CONF7_water
Cl	5.314559	-3.079465	0.647142
O	-1.966716	1.268749	-1.703083
N	-0.886302	2.552985	0.751998
N	-0.473930	3.291077	-0.285576
N	1.017317	3.395568	1.381593
C	-1.968327	0.664967	-0.425845
C	-3.165543	-0.320526	-0.364747
C	-0.701226	-0.222298	-0.153032
C	-2.637903	-1.487662	0.467063
C	-1.220078	-1.656715	-0.053583
C	-4.528086	0.238297	0.064967
C	-2.081151	1.739734	0.667524
C	0.438205	-0.040336	-1.157286
C	-5.544855	-0.889686	0.227358
C	-5.075530	1.264212	-0.925132
C	1.664693	-0.796733	-0.732921
C	0.016251	2.617141	1.727930
C	1.960818	-2.053336	-1.252314
C	2.524902	-0.263206	0.224819
C	3.077814	-2.763176	-0.834197
C	3.646064	-0.954680	0.656145
C	0.669175	3.771666	0.139572
C	3.912154	-2.205099	0.120033
H	-3.282085	-0.697188	-1.390598
H	-0.308956	0.038263	0.836620
H	-3.237526	-2.390364	0.351912
H	-2.631513	-1.236430	1.533695
H	-0.593971	-2.283980	0.581726
H	-1.247467	-2.124228	-1.043454
H	-4.426478	0.719320	1.044534
H	-2.217418	1.280201	1.645697
H	-2.928353	2.401092	0.490806
H	0.698499	1.016955	-1.255349
H	0.119309	-0.379968	-2.144910
H	-1.357249	2.021004	-1.692687
H	-5.641255	-1.471381	-0.692971
H	-6.530974	-0.486599	0.464764
H	-5.276395	-1.577399	1.029326
H	-4.425431	2.128044	-1.057646
H	-6.044845	1.638501	-0.591165
H	-5.220503	0.812654	-1.909515
H	-0.101185	2.102462	2.668333
H	1.314478	-2.491878	-2.002577
H	2.325173	0.717821	0.641214
H	3.291612	-3.737422	-1.252279
H	4.303011	-0.519799	1.396994
H	1.270292	4.424985	-0.472738

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	1.734676
O2	H35	0.968218
O2	C6	1.412760
N3	C17	1.330850
N3	N4	1.338428
N3	C12	1.447818
N4	C22	1.310880
N5	C22	1.343603
N5	C17	1.314546
C6	C12	1.537306
C6	C7	1.551856
C6	C8	1.570736
C7	C11	1.534099
C7	H24	1.099012
C7	C9	1.527258
C8	C13	1.529686
C8	H25	1.095983
C8	C10	1.528610
C9	H26	1.089807
C9	H27	1.095839
C9	C10	1.519829
C10	H29	1.095063
C10	H28	1.090454
C11	H30	1.096020
C11	C15	1.527250
C11	C14	1.527264
C12	H31	1.089294
C12	H32	1.089208
C13	H33	1.093267
C13	C16	1.502163
C13	H34	1.091992
C14	H37	1.091454
C14	H38	1.090033
C14	H36	1.093008
C15	H40	1.091420
C15	H39	1.089217
C15	H41	1.092672
C16	C19	1.393512
C16	C18	1.391585
C17	H42	1.078445
C18	C20	1.387939
C18	H43	1.083037
C19	H44	1.084293
C19	C21	1.386067
C20	H45	1.081507
C20	C23	1.384965
C21	C23	1.386278
C21	H46	1.081461
C22	H47	1.078467

Solvation input


CPCM Dielectric	-0.02950842Eh
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	-1400.16244938	Eh
Nuclear Repulsion	2125.87488054	Eh
Electronic Energy	-3526.03732992	Eh
One Electron Energy	-6135.67867864	Eh
Two Electron Energy	2609.64134872	Eh
Potential Energy	-2795.41961331	Eh
Kinetic Energy	1395.25716393	Eh
Virial Ratio	2.00351569
Dispersion correction	-0.027490006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.79727	45.01270	-1.78457
y	4.10588	-4.40547	-0.29959
z	-3.49627	4.43274	0.93647
μ [Debye]			5.17893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16244938	Eh
Final Single Point Energy	-1400.18993938
CPCM Dielectric	-0.02950842	Eh
Nuclear Repulsion	2125.87488054	Eh
Dispersion correction	-0.027490006	Eh

Report data

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