ipconazole_RSS_CONF43_octanol

Title:	ipconazole_RSS_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436450
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_RSS_CONF43_octanol
Cl	5.451292	-3.148797	-0.113679
O	-1.703194	1.638993	-1.325571
N	-1.117698	2.669560	1.309666
N	-0.051949	2.448452	2.082833
N	0.005103	4.527875	1.257306
C	-1.774572	0.797164	-0.199598
C	-2.861571	-0.279073	-0.402628
C	-0.494865	-0.039801	0.032701
C	-2.475354	-1.371868	0.610730
C	-0.982265	-1.173102	0.941143
C	-4.334648	0.140849	-0.305587
C	-2.103595	1.644903	1.045520
C	0.129554	-0.568185	-1.269840
C	-5.235960	-1.072345	-0.527447
C	-4.724020	1.241672	-1.288785
C	1.456957	-1.225760	-1.011916
C	-1.069761	3.912254	0.823209
C	1.624516	-2.603760	-1.102811
C	2.560115	-0.456417	-0.643165
C	2.847044	-3.204705	-0.831653
C	3.787363	-1.035287	-0.366505
C	0.590431	3.587826	2.022668
C	3.919820	-2.412526	-0.461923
H	-2.708310	-0.668439	-1.417140
H	0.266188	0.559664	0.540523
H	-2.673215	-2.365831	0.209561
H	-3.081002	-1.282566	1.516725
H	-0.850871	-0.903991	1.990503
H	-0.402450	-2.085229	0.794077
H	-4.529024	0.503115	0.711345
H	-2.191879	1.036504	1.944523
H	-3.056300	2.154081	0.905679
H	0.280646	0.251470	-1.976105
H	-0.542444	-1.276645	-1.760609
H	-0.862350	2.109696	-1.327651
H	-5.071295	-1.511514	-1.514974
H	-6.288462	-0.788969	-0.467395
H	-5.072247	-1.855832	0.213277
H	-5.793807	1.449577	-1.218228
H	-4.517794	0.942972	-2.319398
H	-4.202961	2.181577	-1.111573
H	-1.833263	4.322175	0.180698
H	0.789163	-3.229741	-1.392587
H	2.467482	0.621067	-0.570205
H	2.953549	-4.278340	-0.908332
H	4.628594	-0.417725	-0.081941
H	1.515629	3.746645	2.554863

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	1.734582
O2	C6	1.407688
O2	H35	0.963631
N3	C12	1.446267
N3	C17	1.335375
N3	N4	1.335102
N4	C22	1.309368
N5	C22	1.346135
N5	C17	1.312540
C6	C12	1.541829
C6	C7	1.543073
C6	C8	1.546649
C7	C11	1.534831
C7	H24	1.097419
C7	C9	1.539565
C8	C10	1.532056
C8	C13	1.538084
C8	H25	1.093820
C9	C10	1.542075
C9	H27	1.093440
C9	H26	1.089976
C10	H28	1.091257
C10	H29	1.090775
C11	H30	1.096891
C11	C14	1.527555
C11	C15	1.526467
C12	H32	1.089250
C12	H31	1.089105
C13	H33	1.092462
C13	C16	1.503638
C13	H34	1.092864
C14	H36	1.093249
C14	H37	1.091636
C14	H38	1.090562
C15	H40	1.092664
C15	H39	1.092084
C15	H41	1.089187
C16	C18	1.391123
C16	C19	1.394569
C17	H42	1.078791
C18	C20	1.388969
C18	H43	1.083345
C19	H44	1.083917
C19	C21	1.384835
C20	C23	1.383870
C20	H45	1.081626
C21	C23	1.386880
C21	H46	1.081679
C22	H47	1.079095

Solvation input


CPCM Dielectric	-0.02642491Eh
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	-1400.16897810	Eh
Nuclear Repulsion	2103.46065449	Eh
Electronic Energy	-3503.62963259	Eh
One Electron Energy	-6090.71302009	Eh
Two Electron Energy	2587.08338751	Eh
Potential Energy	-2795.40269038	Eh
Kinetic Energy	1395.23371228	Eh
Virial Ratio	2.00353723
Dispersion correction	-0.026407436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.52830	43.69633	-1.83197
y	3.60146	-4.08506	-0.48359
z	-4.07292	3.82003	-0.25290
μ [Debye]			4.85872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1689781	Eh
Final Single Point Energy	-1400.19538553
CPCM Dielectric	-0.02642491	Eh
Nuclear Repulsion	2103.46065449	Eh
Dispersion correction	-0.026407436	Eh

Report data

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