ipconazole_RSR_CONF100_octanol

Title:	ipconazole_RSR_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436566
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_CONF100_octanol
Cl	5.226285	3.295692	-0.790891
O	-1.991452	-1.198359	1.441608
N	-0.728166	-2.797167	-0.479801
N	0.430507	-2.649860	-1.127963
N	0.614134	-4.231647	0.443811
C	-1.938868	-0.712552	0.117591
C	-3.177267	0.134864	-0.252386
C	-0.738710	0.256440	-0.131921
C	-2.797384	1.527467	0.243100
C	-1.350428	1.674346	-0.217349
C	-4.554867	-0.404159	0.173567
C	-1.871950	-1.960147	-0.761216
C	0.379027	0.149091	0.912859
C	-4.968625	-0.049239	1.599881
C	-5.626266	0.087334	-0.797969
C	1.595430	0.933932	0.507342
C	-0.602384	-3.738766	0.456571
C	1.930316	2.131602	1.130492
C	2.414229	0.481251	-0.526646
C	3.042100	2.865746	0.739405
C	3.529422	1.197024	-0.930324
C	1.204515	-3.529243	-0.541932
C	3.833536	2.390131	-0.291671
H	-3.177177	0.188665	-1.350117
H	-0.301474	0.002872	-1.100479
H	-2.860040	1.586223	1.334600
H	-3.447362	2.311959	-0.147806
H	-1.325120	2.033295	-1.248015
H	-0.799082	2.404116	0.378012
H	-4.532399	-1.497715	0.102033
H	-1.824759	-1.678792	-1.811741
H	-2.767662	-2.568175	-0.624015
H	0.663597	-0.894848	1.057875
H	0.031128	0.513291	1.883527
H	-1.998383	-0.462398	2.061741
H	-5.926909	-0.515311	1.838305
H	-4.256237	-0.390128	2.349671
H	-5.099232	1.027408	1.728265
H	-5.697948	1.177956	-0.794792
H	-6.610818	-0.302895	-0.532213
H	-5.416126	-0.225885	-1.822491
H	-1.410869	-4.036316	1.105104
H	1.319139	2.505773	1.943103
H	2.177848	-0.449952	-1.028822
H	3.283297	3.795102	1.237722
H	4.153678	0.826148	-1.732232
H	2.231457	-3.672000	-0.841151

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	1.734650
O2	H35	0.962420
O2	C6	1.411310
N3	C17	1.333875
N3	N4	1.335791
N3	C12	1.445005
N4	C22	1.309899
N5	C17	1.312635
N5	C22	1.346704
C6	C12	1.527505
C6	C7	1.545519
C6	C8	1.562556
C7	H24	1.099049
C7	C9	1.526159
C7	C11	1.539404
C8	C13	1.533762
C8	H25	1.092509
C8	C10	1.546594
C9	C10	1.525539
C9	H27	1.091195
C9	H26	1.094875
C10	H28	1.091676
C10	H29	1.091330
C11	H30	1.096123
C11	C14	1.526937
C11	C15	1.527529
C12	H31	1.088573
C12	H32	1.091248
C13	H33	1.091704
C13	C16	1.503348
C13	H34	1.093559
C14	H38	1.092112
C14	H37	1.088984
C14	H36	1.091960
C15	H40	1.091901
C15	H41	1.091746
C15	H39	1.092980
C16	C19	1.394447
C16	C18	1.390999
C17	H42	1.078322
C18	C20	1.388517
C18	H43	1.083456
C19	C21	1.385259
C19	H44	1.084064
C20	H45	1.081757
C20	C23	1.384088
C21	C23	1.387035
C21	H46	1.081805
C22	H47	1.079130

Solvation input


CPCM Dielectric	-0.02643233Eh
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	-1400.16895048	Eh
Nuclear Repulsion	2113.77846778	Eh
Electronic Energy	-3513.94741826	Eh
One Electron Energy	-6111.67276225	Eh
Two Electron Energy	2597.72534399	Eh
Potential Energy	-2795.40770391	Eh
Kinetic Energy	1395.23875343	Eh
Virial Ratio	2.00353359
Dispersion correction	-0.027110225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.77598	45.20187	-2.57410
y	-3.24074	4.11119	0.87045
z	4.82196	-4.67519	0.14677
μ [Debye]			6.91688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16895048	Eh
Final Single Point Energy	-1400.19606071
CPCM Dielectric	-0.02643233	Eh
Nuclear Repulsion	2113.77846778	Eh
Dispersion correction	-0.027110225	Eh

Report data

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