ipconazole_RRR_CONF16_octanol

Title:	ipconazole_RRR_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208435
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_CONF16_octanol
Cl	6.822969	-0.149750	0.023175
O	-1.617119	0.006958	-1.673834
N	-3.351295	1.491294	0.147179
N	-4.194980	1.117345	1.111935
N	-5.331174	1.850392	-0.670593
C	-1.394578	0.018238	-0.279629
C	-2.013999	-1.188356	0.512975
C	0.129387	-0.111456	-0.054404
C	-0.819169	-1.951563	1.099376
C	0.253811	-0.882886	1.252726
C	-3.054608	-2.042483	-0.228082
C	-1.916034	1.352510	0.282113
C	0.949490	1.177455	-0.142188
C	-2.475043	-2.999807	-1.267878
C	-3.900101	-2.820284	0.777374
C	2.424259	0.888576	-0.103949
C	-4.042853	1.926781	-0.909547
C	3.084773	0.425903	-1.240082
C	3.158722	1.028257	1.069606
C	4.433269	0.106057	-1.212004
C	4.509303	0.713013	1.119482
C	-5.368039	1.349515	0.578361
C	5.135780	0.250708	-0.025751
H	-2.544487	-0.754769	1.365496
H	0.479303	-0.778202	-0.852222
H	-0.457330	-2.721885	0.413835
H	-1.067427	-2.448346	2.038262
H	0.041112	-0.235457	2.110532
H	1.251740	-1.296999	1.402045
H	-3.750844	-1.364623	-0.741976
H	-1.463727	2.189859	-0.249522
H	-1.677518	1.462481	1.339636
H	0.693842	1.851493	0.679142
H	0.709022	1.703379	-1.070703
H	-2.537886	-0.202447	-1.862080
H	-1.931727	-3.821678	-0.797649
H	-3.277328	-3.447659	-1.857440
H	-1.793306	-2.511567	-1.963376
H	-3.292872	-3.518036	1.358695
H	-4.672317	-3.404731	0.273291
H	-4.400903	-2.150076	1.478533
H	-3.573878	2.297976	-1.807538
H	2.541671	0.312832	-2.171167
H	2.674050	1.389708	1.968585
H	4.926978	-0.249777	-2.106330
H	5.061006	0.828717	2.042740
H	-6.284270	1.156110	1.114552

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	1.734753
O2	C6	1.411899
O2	H35	0.962860
N3	C12	1.448255
N3	C17	1.335878
N3	N4	1.335064
N4	C22	1.309455
N5	C22	1.346151
N5	C17	1.312519
C6	C7	1.570915
C6	C8	1.545968
C6	C12	1.538750
C7	C11	1.536739
C7	C9	1.534265
C7	H24	1.093713
C8	C13	1.530218
C8	C10	1.522884
C8	H25	1.097044
C9	C10	1.522128
C9	H26	1.092836
C9	H27	1.090840
C10	H28	1.095553
C10	H29	1.090710
C11	C14	1.527593
C11	C15	1.526687
C11	H30	1.099239
C12	H31	1.090124
C12	H32	1.089651
C13	C16	1.503282
C13	H34	1.093874
C13	H33	1.092825
C14	H37	1.091703
C14	H36	1.091687
C14	H38	1.089432
C15	H39	1.092483
C15	H40	1.091785
C15	H41	1.091607
C16	C18	1.393249
C16	C19	1.391466
C17	H42	1.078940
C18	C20	1.386193
C18	H43	1.083819
C19	C21	1.387781
C19	H44	1.083382
C20	C23	1.386233
C20	H45	1.081751
C21	C23	1.384831
C21	H46	1.081743
C22	H47	1.079067

Solvation input


CPCM Dielectric	-0.02568777Eh
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	-1400.16881004	Eh
Nuclear Repulsion	2086.20982795	Eh
Electronic Energy	-3486.37863799	Eh
One Electron Energy	-6056.12745896	Eh
Two Electron Energy	2569.74882097	Eh
Potential Energy	-2795.40351324	Eh
Kinetic Energy	1395.23470320	Eh
Virial Ratio	2.00353640
Dispersion correction	-0.026798349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.10906	32.13635	0.02729
y	-15.04198	15.00091	-0.04107
z	1.97572	-1.75402	0.22170
μ [Debye]			0.57729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16881004	Eh
Final Single Point Energy	-1400.19560839
CPCM Dielectric	-0.02568777	Eh
Nuclear Repulsion	2086.20982795	Eh
Dispersion correction	-0.026798349	Eh

Report data

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