ipconazole_RRR_CONF78_gas

Title:	ipconazole_RRR_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208447
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_CONF78_gas
Cl	5.914513	1.779819	-0.345155
O	-2.430854	-1.241957	-1.389862
N	-2.512658	1.476987	-0.143701
N	-2.603111	1.587588	-1.471994
N	-2.093748	3.568876	-0.569854
C	-1.885221	-0.918249	-0.135963
C	-1.861159	-2.192117	0.722789
C	-0.377573	-0.616164	-0.307993
C	-0.727403	-3.019255	0.092265
C	0.183035	-2.008113	-0.638880
C	-3.181677	-2.929065	1.000458
C	-2.703635	0.200784	0.516105
C	0.306436	-0.001619	0.925308
C	-3.833454	-3.622298	-0.193287
C	-2.964578	-3.941894	2.125614
C	1.711854	0.443039	0.631666
C	-2.208785	2.670486	0.377854
C	2.813447	-0.275821	1.080000
C	1.941929	1.591213	-0.122607
C	4.108130	0.125423	0.785159
C	3.226386	2.008094	-0.426680
C	-2.344023	2.857593	-1.683278
C	4.306458	1.267469	0.029213
H	-1.510294	-1.863250	1.709829
H	-0.232939	0.073612	-1.145449
H	-1.119573	-3.751298	-0.613594
H	-0.186423	-3.582842	0.853450
H	1.230245	-2.100207	-0.348504
H	0.147425	-2.177682	-1.713713
H	-3.895817	-2.185691	1.377175
H	-2.432120	0.337197	1.562979
H	-3.764158	-0.057817	0.483681
H	0.319533	-0.717615	1.751326
H	-0.254231	0.866150	1.281285
H	-2.482243	-0.428470	-1.911567
H	-3.192667	-4.405260	-0.601983
H	-4.760085	-4.104179	0.123977
H	-4.068088	-2.932699	-0.998083
H	-2.279647	-4.734316	1.817608
H	-3.903573	-4.418414	2.410219
H	-2.547868	-3.474293	3.019990
H	-2.084056	2.837707	1.437023
H	2.664249	-1.166995	1.677974
H	1.102465	2.180177	-0.475770
H	4.953852	-0.445393	1.142926
H	3.388315	2.903955	-1.009991
H	-2.336329	3.279982	-2.675625

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	1.728726
O2	C6	1.405263
O2	H35	0.967770
N3	C12	1.449314
N3	C17	1.337460
N3	N4	1.335955
N4	C22	1.313271
N5	C22	1.344721
N5	C17	1.310911
C6	C8	1.547208
C6	C7	1.536481
C6	C12	1.532067
C7	C9	1.538545
C7	C11	1.537518
C7	H24	1.097956
C8	C13	1.538364
C8	C10	1.536649
C8	H25	1.094551
C9	C10	1.544629
C9	H27	1.090730
C9	H26	1.089918
C10	H28	1.090618
C10	H29	1.088709
C11	C15	1.529356
C11	C14	1.526569
C11	H30	1.097505
C12	H32	1.092078
C12	H31	1.090080
C13	C16	1.503046
C13	H33	1.093219
C13	H34	1.092744
C14	H37	1.091563
C14	H36	1.091178
C14	H38	1.085494
C15	H41	1.091882
C15	H39	1.091756
C15	H40	1.090772
C16	C19	1.392898
C16	C18	1.389701
C17	H42	1.079518
C18	C20	1.387131
C18	H43	1.083524
C19	C21	1.384225
C19	H44	1.084575
C20	C23	1.383856
C20	H45	1.081237
C21	C23	1.386694
C21	H46	1.081221
C22	H47	1.078529

Total SCF energy

	Value	Units
Total Energy	-1400.14152697	Eh
Nuclear Repulsion	2119.63584371	Eh
Electronic Energy	-3519.77737068	Eh
One Electron Energy	-6123.15463372	Eh
Two Electron Energy	2603.37726304	Eh
Potential Energy	-2795.39534241	Eh
Kinetic Energy	1395.25381544	Eh
Virial Ratio	2.00350310
Dispersion correction	-0.027011587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.60142	32.93318	-0.66824
y	-30.92364	30.42166	-0.50197
z	8.92281	-7.95383	0.96897
μ [Debye]			3.25253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14152697	Eh
Final Single Point Energy	-1400.16853856
Nuclear Repulsion	2119.63584371	Eh
Dispersion correction	-0.027011587	Eh

Report data

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