ipconazole_RRR_CONF9_gas

Title:	ipconazole_RRR_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208445
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_CONF9_gas
Cl	6.839348	-0.093268	-0.108321
O	-1.529852	-0.039786	-1.601301
N	-3.352237	1.383093	0.238827
N	-3.873426	1.557541	-0.979688
N	-5.499237	1.518882	0.555687
C	-1.369455	-0.059207	-0.209745
C	-1.965498	-1.314898	0.538684
C	0.148027	-0.145935	0.061242
C	-0.774200	-1.909663	1.318737
C	0.251187	-0.791861	1.430656
C	-2.688047	-2.358648	-0.326482
C	-1.925623	1.238024	0.407314
C	0.947959	1.140492	-0.140360
C	-2.971309	-3.621519	0.489813
C	-4.012836	-1.857492	-0.896034
C	2.426683	0.872726	-0.134854
C	-4.338266	1.360942	1.142497
C	3.054960	0.360722	-1.266632
C	3.197832	1.081261	1.002701
C	4.407256	0.062480	-1.268261
C	4.552965	0.787747	1.021607
C	-5.162988	1.630910	-0.741548
C	5.150547	0.277191	-0.118124
H	-2.701411	-0.967308	1.276477
H	0.519228	-0.877224	-0.668221
H	-0.328214	-2.728784	0.746692
H	-1.071379	-2.324836	2.282028
H	-0.014910	-0.082354	2.222962
H	1.254620	-1.154629	1.655047
H	-2.029912	-2.629633	-1.159072
H	-1.455574	2.109770	-0.050294
H	-1.719331	1.272631	1.477667
H	0.713479	1.866968	0.643103
H	0.661342	1.594460	-1.093015
H	-2.361232	0.394552	-1.833724
H	-3.504334	-4.355730	-0.115637
H	-2.066807	-4.105571	0.856180
H	-3.601135	-3.396935	1.354566
H	-4.676693	-1.509774	-0.100077
H	-4.532215	-2.663320	-1.417198
H	-3.898720	-1.047839	-1.610425
H	-4.166234	1.239131	2.201026
H	2.476859	0.192840	-2.167885
H	2.734779	1.481202	1.896966
H	4.881178	-0.331486	-2.156707
H	5.138635	0.956414	1.914724
H	-5.881239	1.772209	-1.533547

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	1.728984
O2	C6	1.400904
O2	H35	0.966366
N3	C12	1.443835
N3	C17	1.337671
N3	N4	1.336731
N4	C22	1.313417
N5	C22	1.344780
N5	C17	1.310399
C6	C7	1.578662
C6	C8	1.543926
C6	C12	1.540420
C7	C9	1.543185
C7	C11	1.536230
C7	H24	1.098510
C8	C13	1.528211
C8	C10	1.517616
C8	H25	1.097584
C9	C10	1.520995
C9	H26	1.094120
C9	H27	1.090236
C10	H28	1.096338
C10	H29	1.090335
C11	C14	1.530169
C11	C15	1.526634
C11	H30	1.095345
C12	H31	1.091005
C12	H32	1.090601
C13	C16	1.502782
C13	H33	1.093875
C13	H34	1.093521
C14	H38	1.093122
C14	H36	1.090757
C14	H37	1.089337
C15	H39	1.093234
C15	H40	1.091204
C15	H41	1.085778
C16	C18	1.392049
C16	C19	1.390032
C17	H42	1.079313
C18	C20	1.384794
C18	H43	1.083809
C19	C21	1.386684
C19	H44	1.083550
C20	C23	1.386145
C20	H45	1.081271
C21	C23	1.384470
C21	H46	1.081257
C22	H47	1.078477

Total SCF energy

	Value	Units
Total Energy	-1400.14293207	Eh
Nuclear Repulsion	2089.03610426	Eh
Electronic Energy	-3489.17903633	Eh
One Electron Energy	-6061.86793852	Eh
Two Electron Energy	2572.68890219	Eh
Potential Energy	-2795.39003889	Eh
Kinetic Energy	1395.24710682	Eh
Virial Ratio	2.00350893
Dispersion correction	-0.026894171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.38496	33.24379	-0.14117
y	-14.46135	14.53252	0.07116
z	4.43339	-3.68414	0.74926
μ [Debye]			1.94639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14293207	Eh
Final Single Point Energy	-1400.16982625
Nuclear Repulsion	2089.03610426	Eh
Dispersion correction	-0.026894171	Eh

Report data

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