ipconazole_RRR_CONF10_water

Title:	ipconazole_RRR_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208403
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRR_CONF10_water
Cl	6.744354	-0.348623	0.051750
O	-1.633215	-0.158203	-1.528569
N	-3.411229	1.521436	0.088401
N	-3.981479	1.357346	-1.111584
N	-5.552458	1.583477	0.466670
C	-1.452960	0.019151	-0.142084
C	-2.086145	-1.068874	0.787086
C	0.054050	-0.076334	0.153337
C	-1.026036	-1.325378	1.886039
C	0.116061	-0.336993	1.650212
C	-2.577120	-2.381444	0.148285
C	-1.978991	1.413064	0.258950
C	0.909852	1.090447	-0.341294
C	-3.865666	-2.219504	-0.654863
C	-1.533001	-3.153015	-0.653682
C	2.374515	0.767195	-0.253752
C	-4.359640	1.642082	1.014197
C	2.978712	-0.035594	-1.219236
C	3.154661	1.217657	0.806761
C	4.317928	-0.383126	-1.135370
C	4.497374	0.881146	0.910041
C	-5.260823	1.399978	-0.831192
C	5.067567	0.079814	-0.065023
H	-2.972798	-0.645411	1.270008
H	0.395314	-0.984848	-0.359798
H	-0.643078	-2.344792	1.807486
H	-1.453188	-1.234705	2.884827
H	-0.036583	0.592559	2.206787
H	1.081553	-0.732985	1.966102
H	-2.835804	-3.009601	1.009872
H	-1.506958	2.190762	-0.341297
H	-1.771139	1.630252	1.305148
H	0.704420	1.987943	0.247342
H	0.651018	1.321600	-1.377862
H	-2.520829	0.142996	-1.772968
H	-4.289778	-3.197241	-0.892387
H	-4.622544	-1.667366	-0.093470
H	-3.709417	-1.704472	-1.601869
H	-0.612094	-3.315334	-0.091429
H	-1.272064	-2.645979	-1.580655
H	-1.918671	-4.139907	-0.917036
H	-4.140448	1.780933	2.060953
H	2.397056	-0.397397	-2.058844
H	2.713265	1.845371	1.571312
H	4.768508	-1.004912	-1.897113
H	5.086633	1.242431	1.741888
H	-6.010038	1.300174	-1.600658

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	1.734592
O2	C6	1.409357
O2	H35	0.968664
N3	C12	1.446422
N3	N4	1.338684
N3	C17	1.330841
N4	C22	1.310404
N5	C22	1.342821
N5	C17	1.313787
C6	C7	1.564634
C6	C12	1.542897
C6	C8	1.538659
C7	C9	1.548329
C7	C11	1.540118
C7	H24	1.094846
C8	C13	1.529194
C8	C10	1.520665
C8	H25	1.097801
C9	C10	1.528694
C9	H26	1.091802
C9	H27	1.090072
C10	H28	1.094140
C10	H29	1.090308
C11	C14	1.526965
C11	C15	1.525994
C11	H30	1.097192
C12	H31	1.089920
C12	H32	1.088533
C13	C16	1.502462
C13	H34	1.093115
C13	H33	1.092792
C14	H37	1.092192
C14	H36	1.091906
C14	H38	1.089262
C15	H41	1.091812
C15	H39	1.091121
C15	H40	1.088326
C16	C18	1.393443
C16	C19	1.391485
C17	H42	1.078435
C18	C20	1.386114
C18	H43	1.083590
C19	C21	1.388087
C19	H44	1.083233
C20	C23	1.386331
C20	H45	1.081616
C21	C23	1.384920
C21	H46	1.081537
C22	H47	1.078593

Solvation input


CPCM Dielectric	-0.02954945Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.15847455	Eh
Nuclear Repulsion	2103.46187136	Eh
Electronic Energy	-3503.62034591	Eh
One Electron Energy	-6090.87004044	Eh
Two Electron Energy	2587.24969454	Eh
Potential Energy	-2795.42227692	Eh
Kinetic Energy	1395.26380237	Eh
Virial Ratio	2.00350806
Dispersion correction	-0.027481045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.33134	30.06277	-0.26857
y	-12.00501	12.51132	0.50630
z	3.11567	-1.75412	1.36155
μ [Debye]			3.75489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15847455	Eh
Final Single Point Energy	-1400.18595559
CPCM Dielectric	-0.02954945	Eh
Nuclear Repulsion	2103.46187136	Eh
Dispersion correction	-0.027481045	Eh

Report data

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