ipconazole_RSR_CONF9_gas

Title:	ipconazole_RSR_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208220
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_CONF9_gas
Cl	5.118575	0.356124	0.906063
O	-1.333743	-0.287332	1.233831
N	-0.025408	-1.938046	-0.809013
N	0.784024	-1.883383	0.254246
N	1.972282	-2.281656	-1.596617
C	-1.841229	-0.394108	-0.063821
C	-3.397469	-0.332077	-0.054728
C	-1.393982	0.774918	-1.016146
C	-3.702494	0.210596	-1.452092
C	-2.691109	1.331422	-1.621976
C	-3.969448	0.516745	1.108110
C	-1.449637	-1.763004	-0.656061
C	-0.570278	1.879657	-0.348960
C	-5.321879	1.146063	0.779688
C	-4.118862	-0.336071	2.367564
C	0.850620	1.512081	-0.021922
C	0.704323	-2.174341	-1.905681
C	1.757400	1.233641	-1.040660
C	1.306850	1.453521	1.290548
C	3.070015	0.888473	-0.768357
C	2.618253	1.114263	1.584533
C	1.971649	-2.090900	-0.264115
C	3.491661	0.827522	0.549668
H	-3.814934	-1.341496	0.053752
H	-0.789127	0.360697	-1.831048
H	-4.735370	0.527729	-1.584519
H	-3.532925	-0.566904	-2.203589
H	-2.562815	1.650154	-2.657555
H	-3.018759	2.212147	-1.060497
H	-3.276330	1.333113	1.332989
H	-1.898134	-1.904421	-1.639502
H	-1.825045	-2.554364	-0.003519
H	-1.083185	2.226913	0.549619
H	-0.555119	2.731487	-1.036797
H	-0.437980	-0.658645	1.260383
H	-5.727359	1.639238	1.664288
H	-5.262151	1.901604	-0.004397
H	-6.050914	0.394620	0.466887
H	-4.454811	0.270348	3.210318
H	-3.185722	-0.814421	2.651780
H	-4.867931	-1.117150	2.211180
H	0.274073	-2.268639	-2.891194
H	1.437525	1.281337	-2.075185
H	0.623730	1.670270	2.102289
H	3.754138	0.655672	-1.572333
H	2.955163	1.067230	2.611000
H	2.864256	-2.101691	0.340858

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	1.730920
O2	C6	1.397442
O2	H35	0.970036
N3	C12	1.443074
N3	C17	1.338291
N3	N4	1.337418
N4	C22	1.312332
N5	C22	1.346087
N5	C17	1.309487
C6	C8	1.572760
C6	C7	1.557502
C6	C12	1.542066
C7	C11	1.549145
C7	C9	1.529758
C7	H24	1.097712
C8	C10	1.535990
C8	C13	1.531037
C8	H25	1.096127
C9	C10	1.519214
C9	H27	1.094535
C9	H26	1.088551
C10	H29	1.094664
C10	H28	1.091088
C11	C15	1.528347
C11	C14	1.527407
C11	H30	1.094276
C12	H32	1.092242
C12	H31	1.090094
C13	C16	1.503668
C13	H34	1.094972
C13	H33	1.091377
C14	H38	1.092704
C14	H36	1.090941
C14	H37	1.090504
C15	H41	1.093455
C15	H39	1.091256
C15	H40	1.086438
C16	C18	1.391979
C16	C19	1.390738
C17	H42	1.079464
C18	C20	1.384286
C18	H43	1.083899
C19	C21	1.386110
C19	H44	1.082846
C20	C23	1.385168
C20	H45	1.081017
C21	C23	1.384199
C21	H46	1.081367
C22	H47	1.078358

Total SCF energy

	Value	Units
Total Energy	-1400.13950892	Eh
Nuclear Repulsion	2225.56618494	Eh
Electronic Energy	-3625.70569385	Eh
One Electron Energy	-6335.52623141	Eh
Two Electron Energy	2709.82053756	Eh
Potential Energy	-2795.39409340	Eh
Kinetic Energy	1395.25458449	Eh
Virial Ratio	2.00350110
Dispersion correction	-0.030822210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.28279	47.75337	-1.52942
y	5.74526	-5.63307	0.11219
z	-1.51083	0.71796	-0.79288
μ [Debye]			4.38809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13950892	Eh
Final Single Point Energy	-1400.17033113
Nuclear Repulsion	2225.56618494	Eh
Dispersion correction	-0.030822210	Eh

Report data

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