ipconazole_RSR_CONF8_gas

Title:	ipconazole_RSR_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208224
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_CONF8_gas
Cl	5.097197	0.362518	0.959431
O	-1.346044	-0.271559	1.232682
N	-0.022252	-1.945174	-0.779601
N	0.776234	-1.886483	0.291850
N	1.982675	-2.299240	-1.544106
C	-1.845988	-0.395170	-0.066242
C	-3.402465	-0.336460	-0.065278
C	-1.397953	0.765054	-1.029387
C	-3.702377	0.190643	-1.469534
C	-2.694308	1.313653	-1.644571
C	-3.981773	0.524069	1.085583
C	-1.448381	-1.769366	-0.641050
C	-0.576688	1.877395	-0.372760
C	-5.334232	1.146714	0.744661
C	-4.134942	-0.313411	2.354786
C	0.840440	1.511561	-0.027514
C	0.718391	-2.189326	-1.867201
C	1.284108	1.472386	1.290064
C	1.756470	1.215965	-1.032925
C	2.591840	1.135342	1.601999
C	3.065874	0.872849	-0.742590
C	1.968751	-2.098746	-0.213151
C	3.474698	0.831321	0.580094
H	-3.818196	-1.345511	0.052538
H	-0.791355	0.342754	-1.838905
H	-4.735972	0.501729	-1.610855
H	-3.524694	-0.593656	-2.212208
H	-2.563257	1.624579	-2.682256
H	-3.026347	2.197883	-1.091102
H	-3.291424	1.344618	1.303440
H	-1.888200	-1.921012	-1.626970
H	-1.828020	-2.554953	0.015977
H	-1.096249	2.239953	0.515954
H	-0.553320	2.718523	-1.073501
H	-0.451599	-0.644705	1.271436
H	-6.060771	0.390100	0.438632
H	-5.743656	1.650069	1.621731
H	-5.273148	1.892677	-0.048460
H	-4.885006	-1.095134	2.206563
H	-4.471779	0.303949	3.189272
H	-3.203209	-0.789516	2.647269
H	0.297675	-2.288758	-2.856301
H	0.593495	1.702602	2.091677
H	1.447026	1.248320	-2.071194
H	2.918468	1.103308	2.632343
H	3.757238	0.626617	-1.536275
H	2.854630	-2.109844	0.401642

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	1.730947
O2	C6	1.397293
O2	H35	0.969934
N3	C12	1.443589
N3	C17	1.338296
N3	N4	1.337547
N4	C22	1.312318
N5	C22	1.346043
N5	C17	1.309536
C6	C8	1.573055
C6	C7	1.557584
C6	C12	1.541723
C7	C11	1.549383
C7	C9	1.529614
C7	H24	1.097678
C8	C10	1.536212
C8	C13	1.530666
C8	H25	1.096183
C9	C10	1.519208
C9	H27	1.094651
C9	H26	1.088607
C10	H29	1.094733
C10	H28	1.091164
C11	C15	1.528303
C11	C14	1.527436
C11	H30	1.094232
C12	H32	1.092226
C12	H31	1.090172
C13	C16	1.503756
C13	H34	1.095025
C13	H33	1.091423
C14	H36	1.092693
C14	H37	1.090984
C14	H38	1.090520
C15	H39	1.093461
C15	H40	1.091311
C15	H41	1.086439
C16	C19	1.391883
C16	C18	1.390823
C17	H42	1.079448
C18	C20	1.386025
C18	H43	1.082834
C19	C21	1.384399
C19	H44	1.083884
C20	C23	1.384253
C20	H45	1.081351
C21	C23	1.385047
C21	H46	1.080995
C22	H47	1.078367

Total SCF energy

	Value	Units
Total Energy	-1400.13948783	Eh
Nuclear Repulsion	2225.90547215	Eh
Electronic Energy	-3626.04495998	Eh
One Electron Energy	-6336.20731069	Eh
Two Electron Energy	2710.16235071	Eh
Potential Energy	-2795.39200981	Eh
Kinetic Energy	1395.25252198	Eh
Virial Ratio	2.00350257
Dispersion correction	-0.030834191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.24413	47.72046	-1.52367
y	5.72068	-5.61647	0.10421
z	-1.95725	1.14880	-0.80845
μ [Debye]			4.39226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13948783	Eh
Final Single Point Energy	-1400.17032202
Nuclear Repulsion	2225.90547215	Eh
Dispersion correction	-0.030834191	Eh

Report data

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