ipconazole_RSR_CONF49_octanol

Title:	ipconazole_RSR_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208147
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_RSR_CONF49_octanol
Cl	5.547320	2.730008	-1.195099
O	-2.391969	0.434870	1.931662
N	-0.949854	-2.613970	0.557769
N	0.369496	-2.629429	0.349470
N	-0.622624	-4.243162	-0.841474
C	-1.866581	-0.289636	0.835661
C	-2.831980	-0.309169	-0.382275
C	-0.605976	0.399770	0.274832
C	-2.377152	0.881441	-1.272317
C	-1.185080	1.530172	-0.565401
C	-4.340344	-0.269305	-0.085113
C	-1.573114	-1.667106	1.452262
C	0.417077	0.827162	1.325068
C	-5.124014	-0.395932	-1.391063
C	-4.828269	-1.342323	0.883487
C	1.694024	1.314561	0.700774
C	-1.525240	-3.585192	-0.155070
C	2.617479	0.404699	0.188085
C	1.985351	2.671153	0.600102
C	3.799931	0.828411	-0.397334
C	3.163568	3.116521	0.016237
C	0.518608	-3.616775	-0.496664
C	4.064558	2.187393	-0.475438
H	-2.640446	-1.234498	-0.937216
H	-0.121781	-0.302541	-0.411956
H	-3.181949	1.601350	-1.430766
H	-2.083749	0.524544	-2.260300
H	-0.459556	1.951195	-1.262345
H	-1.510959	2.359696	0.072768
H	-4.578818	0.709125	0.349166
H	-2.491276	-2.123239	1.816861
H	-0.916573	-1.552163	2.315030
H	0.650543	-0.016028	1.980712
H	-0.002633	1.609369	1.961266
H	-2.626970	1.324569	1.648797
H	-4.965169	-1.375252	-1.850259
H	-6.195745	-0.289500	-1.212416
H	-4.844767	0.358860	-2.126886
H	-5.916450	-1.306064	0.969607
H	-4.429071	-1.216763	1.888349
H	-4.574536	-2.347380	0.534803
H	-2.586611	-3.778285	-0.135552
H	2.410505	-0.657613	0.251439
H	1.287640	3.403047	0.989152
H	4.506522	0.105512	-0.782777
H	3.372564	4.175987	-0.047160
H	1.488776	-3.898533	-0.875891

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	1.735202
O2	C6	1.414977
O2	H35	0.962706
N3	C12	1.443995
N3	N4	1.335781
N3	C17	1.335096
N4	C22	1.308827
N5	C22	1.346724
N5	C17	1.311027
C6	C7	1.554267
C6	C8	1.542380
C6	C12	1.537447
C7	C9	1.554540
C7	C11	1.537874
C7	H24	1.095846
C8	C13	1.527186
C8	C10	1.522879
C8	H25	1.095154
C9	C10	1.530235
C9	H26	1.091363
C9	H27	1.090675
C10	H29	1.096160
C10	H28	1.090585
C11	C14	1.528293
C11	C15	1.525655
C11	H30	1.096719
C12	H32	1.090242
C12	H31	1.088123
C13	C16	1.502629
C13	H33	1.093318
C13	H34	1.092132
C14	H36	1.093234
C14	H37	1.091719
C14	H38	1.090470
C15	H41	1.093664
C15	H39	1.092186
C15	H40	1.088518
C16	C18	1.394083
C16	C19	1.391168
C17	H42	1.078969
C18	C20	1.385799
C18	H43	1.084140
C19	C21	1.388325
C19	H44	1.083434
C20	C23	1.386708
C20	H45	1.081860
C21	C23	1.384488
C21	H46	1.081742
C22	H47	1.079086

Solvation input


CPCM Dielectric	-0.02510639Eh
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	-1400.16919359	Eh
Nuclear Repulsion	2117.45300622	Eh
Electronic Energy	-3517.62219981	Eh
One Electron Energy	-6118.89080994	Eh
Two Electron Energy	2601.26861014	Eh
Potential Energy	-2795.40611513	Eh
Kinetic Energy	1395.23692154	Eh
Virial Ratio	2.00353508
Dispersion correction	-0.027406489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.70232	43.56960	-2.13271
y	-5.63469	6.43139	0.79670
z	2.75988	-2.29400	0.46588
μ [Debye]			5.90674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16919359	Eh
Final Single Point Energy	-1400.19660008
CPCM Dielectric	-0.02510639	Eh
Nuclear Repulsion	2117.45300622	Eh
Dispersion correction	-0.027406489	Eh

Report data

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