ipconazole_RRS_CONF23_gas

Title:	ipconazole_RRS_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208349
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_CONF23_gas
Cl	4.934424	1.414906	1.797163
O	-0.858799	0.108500	1.170155
N	-0.562944	-2.034884	-0.761836
N	-0.181429	-2.366171	-1.999612
N	1.208888	-3.270130	-0.492519
C	-1.666241	0.110917	0.021213
C	-3.085900	0.641295	0.354539
C	-1.234668	1.162775	-1.025741
C	-3.659792	1.028121	-1.023215
C	-2.449124	1.272418	-1.943518
C	-4.041115	-0.218723	1.190173
C	-1.800286	-1.324893	-0.521315
C	0.091007	1.010031	-1.771201
C	-3.463850	-0.629485	2.542540
C	-5.352412	0.536042	1.410097
C	1.310660	1.110968	-0.889788
C	0.274994	-2.589635	0.126105
C	2.230792	0.071426	-0.804025
C	1.554237	2.257759	-0.132435
C	3.344917	0.152721	0.019170
C	2.663437	2.359995	0.689214
C	0.884320	-3.102792	-1.789997
C	3.554340	1.299338	0.764605
H	-2.908923	1.560383	0.928188
H	-1.177435	2.098912	-0.454732
H	-4.294664	1.910524	-0.950230
H	-4.295904	0.228872	-1.413183
H	-2.394815	0.526020	-2.740435
H	-2.486112	2.243372	-2.438720
H	-4.287900	-1.127046	0.625762
H	-2.353279	-1.353502	-1.458435
H	-2.366422	-1.914965	0.199682
H	0.132787	1.814331	-2.513480
H	0.111519	0.079418	-2.340028
H	0.059534	0.250608	0.918075
H	-2.578968	-1.256850	2.458043
H	-3.177619	0.247281	3.125725
H	-4.207336	-1.182574	3.118745
H	-6.042607	-0.055341	2.013065
H	-5.861003	0.773571	0.475781
H	-5.176044	1.474306	1.941467
H	0.162485	-2.478018	1.192881
H	2.085165	-0.822561	-1.394512
H	0.867255	3.094099	-0.182735
H	4.038399	-0.674632	0.077096
H	2.835419	3.256800	1.268172
H	1.442675	-3.537909	-2.604330

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	1.727473
O2	C6	1.404292
O2	H35	0.962847
N3	C12	1.446704
N3	C17	1.341018
N3	N4	1.336935
N4	C22	1.312391
N5	C22	1.347886
N5	C17	1.310697
C6	C7	1.551721
C6	C8	1.545566
C6	C12	1.540732
C7	C9	1.541815
C7	C11	1.533085
C7	H24	1.097778
C8	C13	1.528547
C8	C10	1.526185
C8	H25	1.098034
C9	C10	1.540245
C9	H27	1.093395
C9	H26	1.089506
C10	H28	1.093223
C10	H29	1.090571
C11	C15	1.528900
C11	C14	1.526714
C11	H30	1.097503
C12	H32	1.090198
C12	H31	1.088491
C13	C16	1.508188
C13	H33	1.095273
C13	H34	1.090883
C14	H37	1.091216
C14	H38	1.091188
C14	H36	1.087999
C15	H41	1.092611
C15	H39	1.090722
C15	H40	1.089968
C16	C19	1.395723
C16	C18	1.390915
C17	H42	1.078484
C18	C20	1.387636
C18	H43	1.081247
C19	C21	1.384155
C19	H44	1.083485
C20	C23	1.383569
C20	H45	1.081104
C21	C23	1.387222
C21	H46	1.081217
C22	H47	1.078993

Total SCF energy

	Value	Units
Total Energy	-1400.13917079	Eh
Nuclear Repulsion	2183.32985021	Eh
Electronic Energy	-3583.46902100	Eh
One Electron Energy	-6250.45193080	Eh
Two Electron Energy	2666.98290979	Eh
Potential Energy	-2795.37936802	Eh
Kinetic Energy	1395.24019723	Eh
Virial Ratio	2.00351120
Dispersion correction	-0.029220907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.61599	44.26054	-1.35545
y	2.16747	-1.38109	0.78638
z	-2.75977	2.37261	-0.38716
μ [Debye]			4.10289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13917079	Eh
Final Single Point Energy	-1400.1683917
Nuclear Repulsion	2183.32985021	Eh
Dispersion correction	-0.029220907	Eh

Report data

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