ipconazole_RSR_CONF34_octanol

Title:	ipconazole_RSR_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436536
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_RSR_CONF34_octanol
Cl	5.339219	3.003407	-1.016322
O	-2.044180	-0.931544	1.570966
N	-0.716386	-2.870279	-0.221948
N	-0.400461	-3.189027	1.036919
N	1.206759	-3.867725	-0.357068
C	-1.945608	-0.754893	0.177347
C	-3.177394	0.049004	-0.299185
C	-0.713486	0.124797	-0.243976
C	-2.713157	1.499736	-0.217431
C	-1.313980	1.426024	-0.809850
C	-4.529755	-0.289834	0.351834
C	-1.917310	-2.118504	-0.524564
C	0.263421	0.387459	0.910796
C	-4.803287	0.443206	1.662455
C	-5.663039	-0.004965	-0.632253
C	1.530703	1.046991	0.443892
C	0.251230	-3.278490	-1.041253
C	2.502226	0.312969	-0.235340
C	1.771463	2.400204	0.662406
C	3.671940	0.902303	-0.687301
C	2.935901	3.011467	0.217286
C	0.761852	-3.782410	0.908326
C	3.878010	2.254305	-0.457354
H	-3.276682	-0.174063	-1.370499
H	-0.154015	-0.385029	-1.034573
H	-2.671172	1.840752	0.820845
H	-3.366532	2.188246	-0.757029
H	-1.380016	1.367891	-1.899407
H	-0.705521	2.303779	-0.584103
H	-4.547539	-1.365315	0.562393
H	-1.944975	-1.989189	-1.605800
H	-2.784694	-2.718568	-0.239253
H	0.528735	-0.551408	1.403697
H	-0.214831	1.010238	1.670249
H	-1.431521	-1.629453	1.847170
H	-5.732063	0.081006	2.109471
H	-4.011628	0.304842	2.396079
H	-4.927021	1.517272	1.503693
H	-6.636358	-0.237442	-0.194239
H	-5.565930	-0.597223	-1.544784
H	-5.683867	1.048128	-0.924795
H	0.216315	-3.131439	-2.109740
H	2.354978	-0.746809	-0.411522
H	1.043207	2.996984	1.198673
H	4.413775	0.311076	-1.207318
H	3.101105	4.064626	0.401118
H	1.301123	-4.169527	1.759066

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	1.734569
O2	C6	1.408224
O2	H35	0.968874
N3	N4	1.336471
N3	C17	1.331983
N3	C12	1.448779
N4	C22	1.311339
N5	C22	1.344040
N5	C17	1.314664
C6	C12	1.533921
C6	C7	1.546166
C6	C8	1.571462
C7	C9	1.525393
C7	H24	1.098786
C7	C11	1.538674
C8	H25	1.094520
C8	C13	1.535199
C8	C10	1.540778
C9	H26	1.093651
C9	C10	1.521213
C9	H27	1.091838
C10	H28	1.093103
C10	H29	1.091622
C11	C15	1.527714
C11	H30	1.096043
C11	C14	1.526399
C12	H32	1.092627
C12	H31	1.089293
C13	H34	1.092404
C13	C16	1.502992
C13	H33	1.093076
C14	H37	1.088151
C14	H38	1.092764
C14	H36	1.092537
C15	H41	1.093169
C15	H39	1.092361
C15	H40	1.092205
C16	C18	1.394274
C16	C19	1.391725
C17	H42	1.079123
C18	C20	1.385574
C18	H43	1.084367
C19	H44	1.083552
C19	C21	1.388413
C20	C23	1.386813
C20	H45	1.081798
C21	H46	1.081772
C21	C23	1.384198
C22	H47	1.079088

Solvation input


CPCM Dielectric	-0.02430587Eh
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	-1400.17018793	Eh
Nuclear Repulsion	2115.54537761	Eh
Electronic Energy	-3515.71556553	Eh
One Electron Energy	-6115.21339312	Eh
Two Electron Energy	2599.49782759	Eh
Potential Energy	-2795.39799395	Eh
Kinetic Energy	1395.22780602	Eh
Virial Ratio	2.00354235
Dispersion correction	-0.026934106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.97545	45.36804	-1.60741
y	-2.68241	2.48999	-0.19242
z	3.09710	-4.13409	-1.03699
μ [Debye]			4.88669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17018793	Eh
Final Single Point Energy	-1400.19712203
CPCM Dielectric	-0.02430587	Eh
Nuclear Repulsion	2115.54537761	Eh
Dispersion correction	-0.026934106	Eh

Report data

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