ipconazole_RRR_CONF27_gas

Title:	ipconazole_RRR_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436712
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRR_CONF27_gas
Cl	3.953217	3.285798	1.254528
O	-2.569857	-0.867992	-1.316170
N	-0.968794	1.216396	0.052524
N	-1.355775	1.609245	-1.165510
N	-0.218617	3.247398	-0.157387
C	-1.507985	-1.173400	-0.447629
C	-1.820159	-2.526070	0.218055
C	-0.261937	-1.515616	-1.305922
C	-1.642461	-3.530429	-0.930933
C	-0.695548	-2.851715	-1.941558
C	-3.100289	-2.673103	1.057672
C	-1.352334	-0.070434	0.601553
C	1.073720	-1.682610	-0.564664
C	-4.422653	-2.519816	0.310837
C	-3.069789	-4.017987	1.785630
C	1.764605	-0.427830	-0.103594
C	-0.294473	2.209435	0.640095
C	2.070305	0.595286	-0.998639
C	2.167681	-0.274681	1.218497
C	2.738671	1.736063	-0.590996
C	2.845713	0.858669	1.645442
C	-0.879400	2.830039	-1.249981
C	3.125128	1.862656	0.734723
H	-1.001723	-2.698093	0.928890
H	-0.129659	-0.753040	-2.079187
H	-2.598344	-3.761287	-1.401498
H	-1.239570	-4.475410	-0.564546
H	0.167701	-3.475752	-2.179733
H	-1.215606	-2.667478	-2.880340
H	-3.071439	-1.897307	1.832805
H	-0.603676	-0.339798	1.346568
H	-2.306857	0.047162	1.121280
H	1.753088	-2.197577	-1.251340
H	0.959835	-2.364707	0.282611
H	-2.377340	-0.003070	-1.708661
H	-4.553121	-1.525561	-0.105793
H	-4.510171	-3.233359	-0.510027
H	-5.253007	-2.713786	0.992701
H	-3.143888	-4.852151	1.085230
H	-3.906586	-4.103765	2.480072
H	-2.150669	-4.149735	2.360460
H	0.132120	2.128035	1.627631
H	1.778206	0.508163	-2.037976
H	1.960028	-1.061648	1.934715
H	2.950943	2.527614	-1.295604
H	3.156661	0.956102	2.676802
H	-1.018451	3.435238	-2.132067

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	1.726633
O2	C6	1.405422
O2	H35	0.969124
N3	C17	1.336441
N3	C12	1.450678
N3	N4	1.337046
N4	C22	1.313167
N5	C17	1.311144
N5	C22	1.343348
C6	C12	1.530210
C6	C7	1.539579
C6	C8	1.551262
C7	C9	1.536388
C7	H24	1.097595
C7	C11	1.537956
C8	C13	1.536662
C8	H25	1.094056
C8	C10	1.541821
C9	H27	1.090665
C9	H26	1.090156
C9	C10	1.542290
C10	H28	1.091489
C10	H29	1.088906
C11	C15	1.529564
C11	H30	1.097052
C11	C14	1.526403
C12	H32	1.093188
C12	H31	1.089997
C13	C16	1.504786
C13	H34	1.093664
C13	H33	1.094649
C14	H36	1.085885
C14	H38	1.091811
C14	H37	1.091156
C15	H41	1.092048
C15	H40	1.090796
C15	H39	1.091733
C16	C19	1.390629
C16	C18	1.393314
C17	H42	1.078812
C18	H43	1.083113
C18	C20	1.383567
C19	H44	1.084161
C19	C21	1.387981
C20	H45	1.080780
C20	C23	1.386689
C21	C23	1.384006
C21	H46	1.081612
C22	H47	1.078738

Total SCF energy

	Value	Units
Total Energy	-1400.13845802	Eh
Nuclear Repulsion	2214.50996085	Eh
Electronic Energy	-3614.64841887	Eh
One Electron Energy	-6313.24647194	Eh
Two Electron Energy	2698.59805307	Eh
Potential Energy	-2795.39656723	Eh
Kinetic Energy	1395.25810921	Eh
Virial Ratio	2.00349781
Dispersion correction	-0.030455130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.81964	29.87981	0.06017
y	-38.31741	37.24995	-1.06746
z	-1.67036	2.03086	0.36050
μ [Debye]			2.86791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13845802	Eh
Final Single Point Energy	-1400.16891315
Nuclear Repulsion	2214.50996085	Eh
Dispersion correction	-0.030455130	Eh

Report data

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