ipconazole_RRS_CONF15_octanol

Title:	ipconazole_RRS_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436636
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_RRS_CONF15_octanol
Cl	5.013234	1.284891	1.720000
O	-0.847747	0.068198	1.147318
N	-0.556511	-2.049790	-0.765423
N	-0.084569	-2.388423	-1.969158
N	1.128858	-3.362204	-0.362118
C	-1.654956	0.110088	-0.006738
C	-3.070611	0.632484	0.350511
C	-1.211570	1.199930	-1.007389
C	-3.641134	1.082186	-1.008576
C	-2.429042	1.375069	-1.911829
C	-4.031151	-0.260418	1.145858
C	-1.789131	-1.300528	-0.614915
C	0.101536	1.039912	-1.772717
C	-3.456244	-0.751450	2.471584
C	-5.332316	0.495924	1.410282
C	1.334684	1.097401	-0.907232
C	0.173387	-2.645760	0.182730
C	2.242171	0.043352	-0.865262
C	1.604697	2.220995	-0.123099
C	3.373680	0.088562	-0.061723
C	2.730052	2.287895	0.681304
C	0.925067	-3.171525	-1.679410
C	3.606761	1.213208	0.709404
H	-2.890642	1.527360	0.960695
H	-1.126770	2.110898	-0.401740
H	-4.279438	1.957946	-0.895278
H	-4.268611	0.297507	-1.439479
H	-2.386626	0.682068	-2.756566
H	-2.457059	2.377422	-2.340607
H	-4.289143	-1.136255	0.538105
H	-2.251198	-1.269019	-1.600088
H	-2.442479	-1.903749	0.013912
H	0.149761	1.860000	-2.496516
H	0.099579	0.122122	-2.363468
H	0.079335	0.134547	0.893827
H	-2.582296	-1.389853	2.349815
H	-3.163389	0.084603	3.111202
H	-4.204360	-1.332281	3.015419
H	-5.847894	0.775679	0.490889
H	-5.147341	1.411400	1.978517
H	-6.024687	-0.115457	1.992161
H	-0.029951	-2.546434	1.236963
H	2.078672	-0.830275	-1.481924
H	0.930592	3.068994	-0.139377
H	4.060547	-0.746831	-0.045127
H	2.919775	3.170215	1.277557
H	1.535654	-3.620778	-2.447350

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	1.733381
O2	H35	0.963401
O2	C6	1.408966
N3	C17	1.336759
N3	N4	1.336555
N3	C12	1.450310
N4	C22	1.310178
N5	C17	1.312660
N5	C22	1.346532
C6	C12	1.541986
C6	C7	1.550678
C6	C8	1.544555
C7	H24	1.097960
C7	C9	1.541053
C7	C11	1.533782
C8	H25	1.097208
C8	C10	1.526736
C8	C13	1.528260
C9	H27	1.093218
C9	H26	1.089598
C9	C10	1.539745
C10	H28	1.093449
C10	H29	1.090572
C11	C14	1.526165
C11	H30	1.096820
C11	C15	1.528072
C12	H31	1.088607
C12	H32	1.089111
C13	H33	1.094877
C13	H34	1.091480
C13	C16	1.507655
C14	H37	1.092639
C14	H36	1.089115
C14	H38	1.092153
C15	H40	1.093253
C15	H39	1.090581
C15	H41	1.091672
C16	C19	1.396508
C16	C18	1.391515
C17	H42	1.078248
C18	C20	1.388536
C18	H43	1.081771
C19	C21	1.384906
C19	H44	1.083414
C20	C23	1.383399
C20	H45	1.081639
C21	H46	1.081666
C21	C23	1.387213
C22	H47	1.079063

Solvation input


CPCM Dielectric	-0.02267976Eh
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	-1400.16472114	Eh
Nuclear Repulsion	2181.11920752	Eh
Electronic Energy	-3581.28392866	Eh
One Electron Energy	-6246.12527345	Eh
Two Electron Energy	2664.84134480	Eh
Potential Energy	-2795.38693818	Eh
Kinetic Energy	1395.22221704	Eh
Virial Ratio	2.00354245
Dispersion correction	-0.029161269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.88186	43.93183	-1.95002
y	2.68089	-1.60829	1.07260
z	-2.77795	2.10177	-0.67618
μ [Debye]			5.91223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16472114	Eh
Final Single Point Energy	-1400.19388241
CPCM Dielectric	-0.02267976	Eh
Nuclear Repulsion	2181.11920752	Eh
Dispersion correction	-0.029161269	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License