ipconazole_RSR_CONF58_octanol

Title:	ipconazole_RSR_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208145
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_RSR_CONF58_octanol
Cl	5.337255	3.105319	-1.097048
O	-2.187807	0.015469	2.170305
N	-0.968400	-2.724102	0.111320
N	-1.670760	-3.114477	-0.953698
N	0.464343	-3.751654	-1.157313
C	-1.806161	-0.495009	0.907355
C	-2.852622	-0.180365	-0.191371
C	-0.537588	0.210270	0.380714
C	-2.437358	1.210078	-0.741081
C	-1.066991	1.543747	-0.136035
C	-4.338347	-0.217938	0.200874
C	-1.563397	-1.986533	1.199675
C	0.603428	0.331530	1.389954
C	-5.194347	0.013135	-1.043829
C	-4.790350	-1.505850	0.881486
C	1.802308	1.017226	0.796920
C	0.301675	-3.115326	-0.022554
C	2.098320	2.342425	1.101150
C	2.629994	0.351627	-0.104911
C	3.180430	2.993153	0.525391
C	3.716636	0.982071	-0.690099
C	-0.772912	-3.721463	-1.688161
C	3.981827	2.304700	-0.369673
H	-2.708962	-0.918943	-0.985623
H	-0.180871	-0.358093	-0.486839
H	-3.171699	1.975601	-0.479970
H	-2.389655	1.191761	-1.830131
H	-0.391319	2.004614	-0.856450
H	-1.165566	2.258351	0.688038
H	-4.533070	0.611257	0.892494
H	-2.484582	-2.490044	1.482193
H	-0.884076	-2.075312	2.049000
H	0.898969	-0.658228	1.751383
H	0.260482	0.887083	2.264752
H	-2.455035	0.936034	2.079998
H	-6.255738	0.033732	-0.788726
H	-4.966355	0.955257	-1.544116
H	-5.048675	-0.788735	-1.772522
H	-4.352770	-1.629620	1.871248
H	-4.544593	-2.386293	0.282877
H	-5.874196	-1.500204	1.017248
H	1.057062	-2.927682	0.724970
H	1.476057	2.885083	1.802616
H	2.431273	-0.682662	-0.361453
H	3.392117	4.023904	0.776470
H	4.348412	0.445648	-1.385342
H	-1.021079	-4.163466	-2.640703

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	1.734143
O2	C6	1.414668
O2	H35	0.962812
N3	C12	1.443103
N3	C17	1.335690
N3	N4	1.334153
N4	C22	1.309198
N5	C22	1.346667
N5	C17	1.311126
C6	C7	1.549606
C6	C8	1.544036
C6	C12	1.539165
C7	C9	1.551759
C7	C11	1.537090
C7	H24	1.094062
C8	C13	1.528132
C8	C10	1.524945
C8	H25	1.096782
C9	C10	1.534706
C9	H26	1.092456
C9	H27	1.090248
C10	H29	1.095204
C10	H28	1.089921
C11	C14	1.528207
C11	C15	1.525207
C11	H30	1.097187
C12	H32	1.091197
C12	H31	1.087162
C13	C16	1.503057
C13	H33	1.094347
C13	H34	1.091569
C14	H38	1.093256
C14	H36	1.091812
C14	H37	1.090808
C15	H40	1.092661
C15	H41	1.092330
C15	H39	1.089231
C16	C19	1.393336
C16	C18	1.391521
C17	H42	1.079172
C18	C20	1.387771
C18	H43	1.083394
C19	C21	1.385892
C19	H44	1.084001
C20	C23	1.384682
C20	H45	1.081804
C21	C23	1.386487
C21	H46	1.081783
C22	H47	1.079023

Solvation input


CPCM Dielectric	-0.02586826Eh
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	-1400.16847165	Eh
Nuclear Repulsion	2118.73126175	Eh
Electronic Energy	-3518.89973339	Eh
One Electron Energy	-6121.29932021	Eh
Two Electron Energy	2602.39958682	Eh
Potential Energy	-2795.40699164	Eh
Kinetic Energy	1395.23851999	Eh
Virial Ratio	2.00353341
Dispersion correction	-0.027482267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.40432	42.25105	-1.15328
y	-6.35428	7.17166	0.81737
z	5.68842	-4.60269	1.08574
μ [Debye]			4.53052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16847165	Eh
Final Single Point Energy	-1400.19595391
CPCM Dielectric	-0.02586826	Eh
Nuclear Repulsion	2118.73126175	Eh
Dispersion correction	-0.027482267	Eh

Report data

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