ipconazole_RRS_CONF22_gas

Title:	ipconazole_RRS_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208350
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_RRS_CONF22_gas
Cl	4.933970	1.389787	1.790089
O	-0.867268	0.107595	1.166093
N	-0.556906	-2.025069	-0.756043
N	-0.150996	-2.361086	-1.984855
N	1.203259	-3.267675	-0.446814
C	-1.672664	0.117726	0.015660
C	-3.094485	0.640575	0.351084
C	-1.241776	1.178741	-1.022003
C	-3.668342	1.034995	-1.024039
C	-2.457034	1.298788	-1.938135
C	-4.046809	-0.228608	1.180583
C	-1.798186	-1.313390	-0.542504
C	0.081944	1.026460	-1.770866
C	-3.467016	-0.649751	2.528690
C	-5.359814	0.520832	1.407917
C	1.303666	1.117854	-0.891195
C	0.259823	-2.581477	0.150515
C	2.222895	0.076573	-0.818473
C	1.550090	2.256459	-0.122512
C	3.338996	0.148114	0.002543
C	2.661410	2.348802	0.697748
C	0.907066	-3.101536	-1.751141
C	3.551413	1.286631	0.759579
H	-2.920978	1.556441	0.930928
H	-1.181399	2.110034	-0.443506
H	-4.312150	1.910374	-0.945274
H	-4.294994	0.232964	-1.423502
H	-2.399754	0.566651	-2.747954
H	-2.496840	2.277863	-2.416849
H	-4.292180	-1.132889	0.609101
H	-2.325788	-1.331442	-1.494510
H	-2.385846	-1.908487	0.156716
H	0.125340	1.833912	-2.509642
H	0.098186	0.098075	-2.343821
H	0.048764	0.270861	0.919161
H	-3.180894	0.222340	3.118881
H	-4.208920	-1.208730	3.101260
H	-2.581614	-1.275477	2.437574
H	-5.870896	0.762619	0.476078
H	-5.185323	1.456190	1.944967
H	-6.047026	-0.076522	2.008385
H	0.125546	-2.466744	1.214302
H	2.073871	-0.810853	-1.417915
H	0.864044	3.094139	-0.162519
H	4.031453	-0.680703	0.050709
H	2.835557	3.239271	1.285744
H	1.480565	-3.541375	-2.552328

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	1.727442
O2	C6	1.404372
O2	H35	0.962676
N3	C12	1.446673
N3	C17	1.341076
N3	N4	1.337030
N4	C22	1.312396
N5	C22	1.347814
N5	C17	1.310626
C6	C7	1.551598
C6	C8	1.545368
C6	C12	1.541232
C7	C9	1.541377
C7	C11	1.533124
C7	H24	1.097786
C8	C13	1.528470
C8	C10	1.526618
C8	H25	1.098003
C9	C10	1.540268
C9	H27	1.093397
C9	H26	1.089487
C10	H28	1.093212
C10	H29	1.090568
C11	C15	1.528831
C11	C14	1.526733
C11	H30	1.097508
C12	H32	1.090135
C12	H31	1.088579
C13	C16	1.508237
C13	H33	1.095286
C13	H34	1.091073
C14	H36	1.091208
C14	H37	1.091199
C14	H38	1.088013
C15	H40	1.092595
C15	H41	1.090713
C15	H39	1.089949
C16	C19	1.395715
C16	C18	1.390876
C17	H42	1.078349
C18	C20	1.387396
C18	H43	1.081233
C19	C21	1.384336
C19	H44	1.083498
C20	C23	1.383635
C20	H45	1.081089
C21	C23	1.387132
C21	H46	1.081204
C22	H47	1.079009

Total SCF energy

	Value	Units
Total Energy	-1400.13918191	Eh
Nuclear Repulsion	2184.02594271	Eh
Electronic Energy	-3584.16512462	Eh
One Electron Energy	-6251.85023796	Eh
Two Electron Energy	2667.68511334	Eh
Potential Energy	-2795.38027947	Eh
Kinetic Energy	1395.24109757	Eh
Virial Ratio	2.00351056
Dispersion correction	-0.029241098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.68040	44.31522	-1.36518
y	2.25875	-1.44950	0.80925
z	-2.83543	2.43600	-0.39943
μ [Debye]			4.15966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13918191	Eh
Final Single Point Energy	-1400.168423
Nuclear Repulsion	2184.02594271	Eh
Dispersion correction	-0.029241098	Eh

Report data

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