ipconazole_RSR_CONF235_water

Title:	ipconazole_RSR_CONF235_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208081
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_CONF235_water
Cl	5.380662	3.001392	-0.902250
O	-2.397220	-0.055208	2.012247
N	-0.799316	-2.785829	0.118825
N	0.524316	-2.734764	-0.056854
N	-0.413042	-4.072679	-1.593163
C	-1.818046	-0.580968	0.833768
C	-2.826706	-0.453491	-0.334437
C	-0.629218	0.282170	0.375059
C	-2.425642	0.831307	-1.100783
C	-1.318489	1.478195	-0.270818
C	-4.315046	-0.574909	0.041105
C	-1.468057	-2.045055	1.161985
C	0.382925	0.621212	1.467876
C	-4.951423	0.701501	0.588631
C	-5.112659	-1.053290	-1.170123
C	1.634627	1.226320	0.898403
C	-1.338703	-3.584527	-0.803131
C	1.856245	2.599524	0.922399
C	2.595232	0.414253	0.298011
C	3.002553	3.155345	0.370204
C	3.746725	0.948818	-0.257511
C	0.704727	-3.517244	-1.089742
C	3.940291	2.321239	-0.215080
H	-2.618057	-1.295665	-1.000908
H	-0.105399	-0.265343	-0.415858
H	-3.263357	1.506667	-1.273366
H	-2.037312	0.565944	-2.085779
H	-0.640171	2.088319	-0.868553
H	-1.742151	2.126124	0.501867
H	-4.402780	-1.349606	0.811438
H	-2.384727	-2.583024	1.408151
H	-0.830339	-2.090720	2.046458
H	0.651198	-0.283733	2.021385
H	-0.058974	1.314756	2.187829
H	-1.764300	-0.139919	2.734736
H	-5.067707	1.459642	-0.188334
H	-5.952814	0.486179	0.966446
H	-4.381306	1.145221	1.401240
H	-5.023516	-0.353868	-2.005354
H	-6.174674	-1.143165	-0.933488
H	-4.770717	-2.029540	-1.520150
H	-2.395195	-3.797238	-0.851764
H	1.126168	3.254831	1.381520
H	2.441010	-0.657777	0.263609
H	3.158487	4.225140	0.400713
H	4.483399	0.301680	-0.713964
H	1.688155	-3.700358	-1.493405

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	1.734785
O2	C6	1.414454
O2	H35	0.964238
N3	C12	1.443656
N3	N4	1.336216
N3	C17	1.333739
N4	C22	1.308312
N5	C22	1.345863
N5	C17	1.311217
C6	C7	1.548660
C6	C12	1.540704
C6	C8	1.539069
C7	C9	1.548820
C7	C11	1.539782
C7	H24	1.094064
C8	C13	1.527623
C8	C10	1.524050
C8	H25	1.095311
C9	C10	1.527447
C9	H27	1.091529
C9	H26	1.089799
C10	H29	1.093775
C10	H28	1.090712
C11	C14	1.527738
C11	C15	1.527124
C11	H30	1.096023
C12	H32	1.091358
C12	H31	1.091005
C13	C16	1.502402
C13	H33	1.094197
C13	H34	1.092982
C14	H36	1.091776
C14	H37	1.091738
C14	H38	1.087315
C15	H39	1.093045
C15	H41	1.092020
C15	H40	1.091764
C16	C19	1.393802
C16	C18	1.391179
C17	H42	1.078789
C18	C20	1.388481
C18	H43	1.083158
C19	C21	1.385749
C19	H44	1.083613
C20	C23	1.384790
C20	H45	1.081530
C21	C23	1.386653
C21	H46	1.081585
C22	H47	1.078705

Solvation input


CPCM Dielectric	-0.02992212Eh
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	-1400.15655946	Eh
Nuclear Repulsion	2115.39964202	Eh
Electronic Energy	-3515.55620148	Eh
One Electron Energy	-6114.84225783	Eh
Two Electron Energy	2599.28605634	Eh
Potential Energy	-2795.42174031	Eh
Kinetic Energy	1395.26518084	Eh
Virial Ratio	2.00350570
Dispersion correction	-0.027170413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.98936	43.50198	-1.48737
y	-5.42583	5.27109	-0.15474
z	3.69781	-2.34816	1.34964
μ [Debye]			5.12017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15655946	Eh
Final Single Point Energy	-1400.18372988
CPCM Dielectric	-0.02992212	Eh
Nuclear Repulsion	2115.39964202	Eh
Dispersion correction	-0.027170413	Eh

Report data

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