ipconazole_RSR_CONF125_octanol

Title:	ipconazole_RSR_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436560
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_CONF125_octanol
Cl	4.805785	4.771965	-0.212612
O	-0.776756	-1.713045	1.317180
N	-1.368913	-3.441014	-0.982253
N	-1.574215	-4.134432	0.141165
N	-2.805322	-4.976814	-1.518958
C	-0.892909	-1.206219	0.011729
C	-2.300097	-0.625591	-0.347239
C	0.106476	-0.010775	-0.169651
C	-1.935762	0.514128	-1.300913
C	-0.744447	1.175432	-0.628247
C	-3.116617	-0.194836	0.893466
C	-0.487462	-2.294232	-1.000193
C	0.982812	0.288230	1.049228
C	-4.116809	0.919781	0.596214
C	-3.883713	-1.384868	1.469818
C	1.947356	1.404930	0.761284
C	-2.113650	-3.951772	-1.962199
C	1.702221	2.702811	1.200010
C	3.101534	1.173758	0.015364
C	2.571638	3.743701	0.905924
C	3.983842	2.198737	-0.288997
C	-2.443467	-5.044046	-0.226586
C	3.708334	3.481194	0.159806
H	-2.905416	-1.369249	-0.879255
H	0.784540	-0.266665	-0.993080
H	-2.759529	1.196074	-1.507635
H	-1.633886	0.104491	-2.270390
H	-0.199100	1.853715	-1.285449
H	-1.078675	1.765380	0.231938
H	-2.435401	0.177063	1.665234
H	0.530105	-2.631880	-0.789698
H	-0.497370	-1.902503	-2.016071
H	1.540245	-0.605880	1.335766
H	0.359029	0.559920	1.903529
H	-1.120650	-2.618715	1.340362
H	-3.636611	1.864997	0.340578
H	-4.787891	0.652865	-0.224113
H	-4.738927	1.109950	1.473451
H	-4.654669	-1.719579	0.770154
H	-4.385629	-1.114622	2.401244
H	-3.250911	-2.244386	1.684214
H	-2.116672	-3.555333	-2.965477
H	0.817063	2.912843	1.788249
H	3.326036	0.172639	-0.334232
H	2.361443	4.744750	1.258161
H	4.876478	1.996704	-0.865868
H	-2.825466	-5.780015	0.463438

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	1.734700
O2	C6	1.405193
O2	H35	0.969040
N3	N4	1.336056
N3	C17	1.332592
N3	C12	1.446508
N4	C22	1.310816
N5	C22	1.343758
N5	C17	1.313615
C6	C8	1.568680
C6	C12	1.540177
C6	C7	1.564022
C7	H24	1.096576
C7	C9	1.530096
C7	C11	1.546481
C8	C13	1.530697
C8	H25	1.096944
C8	C10	1.530185
C9	H27	1.094905
C9	H26	1.089209
C9	C10	1.519551
C10	H29	1.095292
C10	H28	1.090590
C11	C14	1.526799
C11	H30	1.094527
C11	C15	1.528658
C12	H31	1.092592
C12	H32	1.088833
C13	H34	1.092131
C13	H33	1.091910
C13	C16	1.503421
C14	H36	1.090584
C14	H38	1.092126
C14	H37	1.092946
C15	H41	1.088658
C15	H39	1.093588
C15	H40	1.092020
C16	C19	1.393544
C16	C18	1.391785
C17	H42	1.078768
C18	H43	1.083348
C18	C20	1.387741
C19	C21	1.386249
C19	H44	1.083909
C20	C23	1.384803
C20	H45	1.081828
C21	C23	1.386371
C21	H46	1.081849
C22	H47	1.078752

Solvation input


CPCM Dielectric	-0.02524932Eh
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	-1400.16837551	Eh
Nuclear Repulsion	2089.87429211	Eh
Electronic Energy	-3490.04266762	Eh
One Electron Energy	-6063.78915809	Eh
Two Electron Energy	2573.74649047	Eh
Potential Energy	-2795.40072862	Eh
Kinetic Energy	1395.23235312	Eh
Virial Ratio	2.00353778
Dispersion correction	-0.026629123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.26684	32.99051	-0.27633
y	-10.64826	10.64237	-0.00590
z	2.87025	-3.88559	-1.01533
μ [Debye]			2.67469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16837551	Eh
Final Single Point Energy	-1400.19500463
CPCM Dielectric	-0.02524932	Eh
Nuclear Repulsion	2089.87429211	Eh
Dispersion correction	-0.026629123	Eh

Report data

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