ipconazole_RSS_CONF7_octanol

Title:	ipconazole_RSS_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436447
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_octanol
Cl	5.325234	-3.081496	0.641294
O	-1.966289	1.272549	-1.698546
N	-0.878793	2.543938	0.764741
N	-0.458838	3.271289	-0.275236
N	0.992968	3.430393	1.415006
C	-1.965245	0.665799	-0.426433
C	-3.164466	-0.318793	-0.367095
C	-0.698891	-0.226692	-0.156238
C	-2.641634	-1.484663	0.469727
C	-1.222686	-1.659225	-0.046348
C	-4.529032	0.241935	0.056653
C	-2.075997	1.735199	0.673551
C	0.436434	-0.056017	-1.168099
C	-5.546297	-0.884758	0.229346
C	-5.077411	1.260716	-0.940463
C	1.668336	-0.806236	-0.742822
C	-0.003258	2.646904	1.763946
C	1.967700	-2.063941	-1.257992
C	2.532490	-0.267764	0.209198
C	3.086516	-2.770770	-0.839812
C	3.655215	-0.956658	0.640746
C	0.666464	3.785800	0.160325
C	3.922034	-2.209464	0.111129
H	-3.276346	-0.696632	-1.392983
H	-0.299616	0.038157	0.829269
H	-3.242229	-2.386858	0.355544
H	-2.637700	-1.231338	1.535870
H	-0.599807	-2.284184	0.594798
H	-1.250900	-2.134498	-1.032278
H	-4.429281	0.731241	1.032583
H	-2.215648	1.269180	1.648275
H	-2.920225	2.401373	0.497308
H	0.692939	1.000290	-1.280733
H	0.112488	-0.405618	-2.150772
H	-1.372606	2.037473	-1.686227
H	-5.639057	-1.480246	-0.682650
H	-6.534405	-0.479535	0.456080
H	-5.282834	-1.560948	1.043008
H	-4.410565	2.105457	-1.107677
H	-6.029966	1.663417	-0.590555
H	-5.258098	0.794726	-1.912755
H	-0.132101	2.143104	2.708880
H	1.322530	-2.507688	-2.006408
H	2.338780	0.715597	0.623027
H	3.300456	-3.745962	-1.256145
H	4.313452	-0.516580	1.377732
H	1.269299	4.438153	-0.451591

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	1.735075
O2	H35	0.968359
O2	C6	1.409403
N3	C17	1.332507
N3	N4	1.336770
N3	C12	1.447644
N4	C22	1.311770
N5	C22	1.344300
N5	C17	1.314565
C6	C12	1.538131
C6	C7	1.552763
C6	C8	1.572640
C7	C11	1.534933
C7	H24	1.098966
C7	C9	1.527376
C8	C13	1.530345
C8	H25	1.095805
C8	C10	1.529244
C9	H26	1.089820
C9	H27	1.095833
C9	C10	1.519940
C10	H29	1.094869
C10	H28	1.090697
C11	H30	1.096271
C11	C15	1.527375
C11	C14	1.527772
C12	H31	1.089387
C12	H32	1.089757
C13	H33	1.092825
C13	C16	1.503753
C13	H34	1.092158
C14	H37	1.091774
C14	H38	1.090271
C14	H36	1.093136
C15	H40	1.091771
C15	H39	1.089143
C15	H41	1.093227
C16	C19	1.393936
C16	C18	1.391704
C17	H42	1.078571
C18	C20	1.387887
C18	H43	1.083182
C19	H44	1.084332
C19	C21	1.386117
C20	H45	1.081713
C20	C23	1.384718
C21	C23	1.386077
C21	H46	1.081708
C22	H47	1.078617

Solvation input


CPCM Dielectric	-0.02500975Eh
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	-1400.17304892	Eh
Nuclear Repulsion	2123.29330228	Eh
Electronic Energy	-3523.46635120	Eh
One Electron Energy	-6130.52201721	Eh
Two Electron Energy	2607.05566602	Eh
Potential Energy	-2795.40048344	Eh
Kinetic Energy	1395.22743451	Eh
Virial Ratio	2.00354467
Dispersion correction	-0.027396358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.88014	45.13384	-1.74630
y	4.11561	-4.36883	-0.25322
z	-3.53371	4.37973	0.84602
μ [Debye]			4.97403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17304892	Eh
Final Single Point Energy	-1400.20044528
CPCM Dielectric	-0.02500975	Eh
Nuclear Repulsion	2123.29330228	Eh
Dispersion correction	-0.027396358	Eh

Report data

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