ipconazole_RSS_CONF33_octanol

Title:	ipconazole_RSS_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208013
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSS_CONF33_octanol
Cl	5.339311	-3.052370	0.838231
O	-1.895088	1.038948	-1.772993
N	-0.885057	2.664909	0.394231
N	0.117548	2.604595	1.275217
N	0.572009	4.110770	-0.315186
C	-1.972679	0.594178	-0.435003
C	-3.167608	-0.379598	-0.207460
C	-0.699531	-0.248662	-0.099389
C	-2.598199	-1.441970	0.731832
C	-1.205628	-1.666308	0.166083
C	-4.520355	0.219928	0.199286
C	-2.049000	1.812653	0.500548
C	0.428383	-0.167227	-1.129768
C	-5.530021	-0.886497	0.499112
C	-5.096507	1.134329	-0.882217
C	1.658545	-0.889378	-0.653963
C	-0.598552	3.564703	-0.549577
C	2.468748	-0.331421	0.333610
C	2.013040	-2.134348	-1.163859
C	3.598252	-0.986007	0.797972
C	3.139369	-2.808179	-0.711423
C	0.967808	3.486382	0.810286
C	3.924944	-2.225062	0.268296
H	-3.320528	-0.878752	-1.175049
H	-0.299478	0.122265	0.849218
H	-3.197086	-2.352056	0.753108
H	-2.541330	-1.065135	1.759059
H	-0.548289	-2.225741	0.832302
H	-1.279263	-2.231943	-0.768614
H	-4.395972	0.803725	1.118474
H	-2.123267	1.500198	1.541355
H	-2.923230	2.427952	0.285922
H	0.684418	0.876323	-1.329150
H	0.100291	-0.596192	-2.078815
H	-2.753578	1.376904	-2.046648
H	-5.236268	-1.497016	1.353131
H	-5.654907	-1.551945	-0.359180
H	-6.509472	-0.462915	0.729144
H	-6.086719	1.494520	-0.597883
H	-5.206270	0.600960	-1.829975
H	-4.496393	2.027051	-1.069393
H	-1.262872	3.796753	-1.366289
H	2.216893	0.636103	0.752520
H	1.406038	-2.593378	-1.934947
H	4.216036	-0.531604	1.561101
H	3.397962	-3.774462	-1.123495
H	1.903472	3.690650	1.307549

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	1.734848
O2	C6	1.412111
O2	H35	0.962344
N3	C12	1.446515
N3	N4	1.336036
N3	C17	1.335098
N4	C22	1.310210
N5	C22	1.346553
N5	C17	1.312761
C6	C8	1.563305
C6	C7	1.558163
C6	C12	1.538103
C7	C11	1.534535
C7	C9	1.528113
C7	H24	1.099440
C8	C13	1.529870
C8	C10	1.528506
C8	H25	1.094296
C9	C10	1.519754
C9	H27	1.095643
C9	H26	1.089667
C10	H29	1.094999
C10	H28	1.090370
C11	C15	1.528963
C11	C14	1.527579
C11	H30	1.095991
C12	H32	1.090383
C12	H31	1.089230
C13	C16	1.503726
C13	H33	1.092842
C13	H34	1.091946
C14	H37	1.093198
C14	H38	1.091632
C14	H36	1.090125
C15	H40	1.093058
C15	H41	1.091844
C15	H39	1.091377
C16	C18	1.393932
C16	C19	1.391262
C17	H42	1.078048
C18	C20	1.385602
C18	H43	1.083983
C19	C21	1.388295
C19	H44	1.083391
C20	C23	1.386557
C20	H45	1.081899
C21	C23	1.384559
C21	H46	1.081839
C22	H47	1.079103

Solvation input


CPCM Dielectric	-0.02761481Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.16975362	Eh
Nuclear Repulsion	2118.86215605	Eh
Electronic Energy	-3519.03190967	Eh
One Electron Energy	-6121.99724838	Eh
Two Electron Energy	2602.96533872	Eh
Potential Energy	-2795.40169613	Eh
Kinetic Energy	1395.23194252	Eh
Virial Ratio	2.00353906
Dispersion correction	-0.027377189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.45462	45.15245	-3.30217
y	3.83741	-4.13793	-0.30052
z	-3.75023	3.55936	-0.19087
μ [Debye]			8.44210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16975362	Eh
Final Single Point Energy	-1400.19713081
CPCM Dielectric	-0.02761481	Eh
Nuclear Repulsion	2118.86215605	Eh
Dispersion correction	-0.027377189	Eh

Report data

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