ipconazole_RSS_CONF5_gas

Title:	ipconazole_RSS_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208031
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_RSS_CONF5_gas
Cl	5.228000	0.218102	-0.674506
O	-1.205164	0.006406	-1.452873
N	-0.270189	1.576177	0.843631
N	0.593269	1.771270	-0.158288
N	1.604768	2.113184	1.805819
C	-1.795154	-0.097772	-0.188147
C	-3.282583	-0.451532	-0.408517
C	-1.262161	-1.281386	0.697706
C	-3.696629	-1.148779	0.879474
C	-2.511913	-2.071075	1.138111
C	-4.213211	0.640938	-0.959551
C	-1.647198	1.231564	0.572067
C	-0.247203	-2.195281	0.007217
C	-4.891642	1.500203	0.106767
C	-5.285846	0.008614	-1.845230
C	1.122983	-1.603599	-0.177744
C	0.353462	1.784081	2.009101
C	1.913595	-1.300881	0.926991
C	1.648217	-1.356457	-1.441601
C	3.176695	-0.751879	0.786500
C	2.912459	-0.811994	-1.604340
C	1.705210	2.086553	0.463873
C	3.667707	-0.507205	-0.485167
H	-3.235489	-1.234715	-1.177320
H	-0.781392	-0.873793	1.593408
H	-4.639518	-1.690262	0.786300
H	-3.824519	-0.436690	1.700786
H	-2.442346	-2.410454	2.172574
H	-2.617113	-2.967977	0.520549
H	-3.611698	1.292881	-1.602662
H	-2.158218	1.185131	1.534134
H	-2.086870	2.047890	-0.003320
H	-0.647552	-2.524042	-0.953983
H	-0.153126	-3.097942	0.620015
H	-0.381206	0.512939	-1.388587
H	-4.194143	1.983565	0.790448
H	-5.583670	0.911207	0.711572
H	-5.474214	2.293998	-0.363004
H	-5.958195	0.763449	-2.255772
H	-5.897807	-0.700390	-1.282456
H	-4.841634	-0.528349	-2.683937
H	-0.139723	1.695126	2.965225
H	1.538952	-1.490158	1.926299
H	1.056860	-1.585915	-2.318983
H	3.766344	-0.502820	1.657491
H	3.302878	-0.620235	-2.594365
H	2.616539	2.301396	-0.071021

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	1.731021
O2	C6	1.399455
O2	H35	0.969337
N3	C12	1.445219
N3	C17	1.338090
N3	N4	1.336960
N4	C22	1.312593
N5	C22	1.345963
N5	C17	1.309732
C6	C8	1.571547
C6	C7	1.544718
C6	C12	1.538490
C7	C11	1.537270
C7	C9	1.522008
C7	H24	1.098477
C8	C10	1.542545
C8	C13	1.530398
C8	H25	1.095241
C9	C10	1.523507
C9	H27	1.094523
C9	H26	1.091295
C10	H29	1.094022
C10	H28	1.090931
C11	C14	1.528280
C11	C15	1.528007
C11	H30	1.095646
C12	H32	1.091224
C12	H31	1.090353
C13	C16	1.503898
C13	H34	1.095066
C13	H33	1.091911
C14	H37	1.091608
C14	H38	1.090956
C14	H36	1.089754
C15	H40	1.092656
C15	H39	1.091043
C15	H41	1.090451
C16	C18	1.391814
C16	C19	1.390786
C17	H42	1.079499
C18	C20	1.384400
C18	H43	1.083882
C19	C21	1.386085
C19	H44	1.082660
C20	C23	1.384953
C20	H45	1.080899
C21	C23	1.384140
C21	H46	1.081364
C22	H47	1.078327

Total SCF energy

	Value	Units
Total Energy	-1400.14157078	Eh
Nuclear Repulsion	2216.59249380	Eh
Electronic Energy	-3616.73406458	Eh
One Electron Energy	-6317.50539294	Eh
Two Electron Energy	2700.77132835	Eh
Potential Energy	-2795.40227692	Eh
Kinetic Energy	1395.26070614	Eh
Virial Ratio	2.00349817
Dispersion correction	-0.030618825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.42760	48.74970	-1.67790
y	-5.75423	5.37057	-0.38366
z	1.55996	-0.94570	0.61426
μ [Debye]			4.64520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14157078	Eh
Final Single Point Energy	-1400.17218961
Nuclear Repulsion	2216.5924938	Eh
Dispersion correction	-0.030618825	Eh

Report data

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