ipconazole_RRR_CONF1_gas

Title:	ipconazole_RRR_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208480
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_CONF1_gas
Cl	6.718981	-0.426335	-0.009883
O	-1.659416	0.088377	-1.642488
N	-3.402550	1.580269	0.238363
N	-4.059189	1.349415	-0.902309
N	-5.501499	1.893345	0.716310
C	-1.474395	0.094556	-0.254556
C	-2.143670	-1.084276	0.537688
C	0.029191	-0.078540	0.021737
C	-1.047062	-1.629774	1.478392
C	0.085754	-0.606325	1.446653
C	-2.836982	-2.154296	-0.320912
C	-1.963672	1.444279	0.309573
C	0.911326	1.134672	-0.270879
C	-1.904826	-2.976196	-1.207379
C	-3.656692	-3.080161	0.576232
C	2.371105	0.782943	-0.211308
C	-4.281002	1.901340	1.193990
C	3.135974	1.048061	0.918699
C	2.985418	0.136603	-1.280226
C	4.471092	0.680642	0.990997
C	4.317840	-0.237250	-1.228104
C	-5.314113	1.546715	-0.568749
C	5.054922	0.036732	-0.086636
H	-2.937484	-0.664841	1.165524
H	0.350422	-0.890371	-0.643527
H	-0.666802	-2.586394	1.114627
H	-1.420902	-1.811961	2.486224
H	-0.088619	0.203030	2.165106
H	1.054692	-1.038896	1.696750
H	-3.543854	-1.633893	-0.975372
H	-1.511058	2.268079	-0.245899
H	-1.688649	1.555448	1.359316
H	0.708332	1.936464	0.445624
H	0.666663	1.524929	-1.262479
H	-2.567957	0.362816	-1.835338
H	-2.488391	-3.660746	-1.825539
H	-1.316852	-2.351722	-1.875979
H	-1.219589	-3.592243	-0.621665
H	-4.383402	-2.525139	1.172597
H	-3.019736	-3.638698	1.265943
H	-4.208432	-3.811066	-0.016901
H	-3.991092	2.131279	2.207874
H	2.684315	1.553294	1.764160
H	2.412349	-0.077656	-2.174801
H	5.052130	0.895260	1.877245
H	4.781373	-0.735171	-2.068560
H	-6.116765	1.436359	-1.280578

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	1.728992
O2	C6	1.400224
O2	H35	0.968481
N3	C12	1.447043
N3	C17	1.337156
N3	N4	1.336264
N4	C22	1.313402
N5	C22	1.344114
N5	C17	1.310670
C6	C7	1.570103
C6	C12	1.542526
C6	C8	1.538529
C7	C9	1.544358
C7	C11	1.537146
C7	H24	1.095557
C8	C13	1.528290
C8	C10	1.520573
C8	H25	1.097650
C9	C10	1.526999
C9	H26	1.091808
C9	H27	1.090263
C10	H28	1.096192
C10	H29	1.090187
C11	C15	1.527749
C11	C14	1.526518
C11	H30	1.094900
C12	H31	1.091813
C12	H32	1.090851
C13	C16	1.502736
C13	H33	1.094282
C13	H34	1.093358
C14	H38	1.091845
C14	H36	1.091457
C14	H37	1.087523
C15	H40	1.092418
C15	H39	1.091700
C15	H41	1.091076
C16	C19	1.392021
C16	C18	1.390046
C17	H42	1.079296
C18	C20	1.386638
C18	H43	1.083541
C19	C21	1.384858
C19	H44	1.083780
C20	C23	1.384475
C20	H45	1.081250
C21	C23	1.386112
C21	H46	1.081274
C22	H47	1.078485

Total SCF energy

	Value	Units
Total Energy	-1400.14453001	Eh
Nuclear Repulsion	2090.09263560	Eh
Electronic Energy	-3490.23716561	Eh
One Electron Energy	-6064.07854287	Eh
Two Electron Energy	2573.84137726	Eh
Potential Energy	-2795.39942822	Eh
Kinetic Energy	1395.25489821	Eh
Virial Ratio	2.00350447
Dispersion correction	-0.026453531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.57087	30.36711	-0.20376
y	-13.74619	13.98231	0.23612
z	3.47801	-2.82142	0.65659
μ [Debye]			1.84762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14453001	Eh
Final Single Point Energy	-1400.17098354
Nuclear Repulsion	2090.0926356	Eh
Dispersion correction	-0.026453531	Eh

Report data

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