ipconazole_RRR_CONF80_gas

Title:	ipconazole_RRR_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208446
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_CONF80_gas
Cl	5.910150	1.803765	-0.336189
O	-2.420431	-1.252578	-1.394109
N	-2.528617	1.480314	-0.182924
N	-2.617269	1.572666	-1.512862
N	-2.110148	3.566377	-0.637536
C	-1.883297	-0.908372	-0.142066
C	-1.850241	-2.171305	0.732436
C	-0.378101	-0.594456	-0.312077
C	-0.699895	-2.992610	0.122947
C	0.192913	-1.984014	-0.632235
C	-3.162041	-2.922837	1.010677
C	-2.714439	0.211395	0.492296
C	0.296041	0.033764	0.919628
C	-3.823601	-3.598602	-0.187700
C	-2.923232	-3.954038	2.114629
C	1.702523	0.477307	0.631355
C	-2.225413	2.680959	0.322306
C	2.801310	-0.241314	1.086726
C	1.936553	1.622316	-0.126364
C	4.097553	0.156838	0.794837
C	3.222646	2.036145	-0.427547
C	-2.356538	2.839213	-1.741560
C	4.299919	1.295531	0.034937
H	-1.512572	-1.826770	1.718623
H	-0.235588	0.090898	-1.153563
H	-1.076213	-3.751637	-0.563022
H	-0.149243	-3.524578	0.899811
H	1.244774	-2.063412	-0.355303
H	0.143571	-2.166567	-1.704390
H	-3.876247	-2.191522	1.410393
H	-2.449519	0.362408	1.538831
H	-3.772724	-0.055875	0.457189
H	0.304151	-0.673180	1.753420
H	-0.268905	0.904206	1.262145
H	-2.476435	-0.445805	-1.925799
H	-3.164504	-4.335472	-0.649117
H	-4.717687	-4.131950	0.140260
H	-4.115224	-2.890663	-0.957018
H	-2.250516	-4.745470	1.778569
H	-3.858168	-4.429750	2.413512
H	-2.483275	-3.502877	3.006362
H	-2.102285	2.862986	1.379207
H	2.648111	-1.129956	1.687472
H	1.098770	2.210510	-0.484748
H	4.941243	-0.413758	1.157668
H	3.388101	2.929318	-1.013911
H	-2.348651	3.248222	-2.739489

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	1.728838
O2	C6	1.405205
O2	H35	0.967840
N3	C12	1.449347
N3	C17	1.337437
N3	N4	1.336085
N4	C22	1.313174
N5	C22	1.344747
N5	C17	1.310934
C6	C8	1.546952
C6	C7	1.536505
C6	C12	1.532022
C7	C9	1.539258
C7	C11	1.537217
C7	H24	1.097857
C8	C13	1.538254
C8	C10	1.536043
C8	H25	1.094586
C9	C10	1.544238
C9	H27	1.090745
C9	H26	1.090087
C10	H28	1.090599
C10	H29	1.088704
C11	C15	1.529417
C11	C14	1.526574
C11	H30	1.097581
C12	H32	1.092077
C12	H31	1.090056
C13	C16	1.502672
C13	H33	1.093181
C13	H34	1.092772
C14	H37	1.091516
C14	H36	1.091005
C14	H38	1.085390
C15	H41	1.091923
C15	H39	1.091718
C15	H40	1.090751
C16	C19	1.392822
C16	C18	1.389644
C17	H42	1.079506
C18	C20	1.387072
C18	H43	1.083536
C19	C21	1.384197
C19	H44	1.084570
C20	C23	1.383843
C20	H45	1.081221
C21	C23	1.386693
C21	H46	1.081183
C22	H47	1.078523

Total SCF energy

	Value	Units
Total Energy	-1400.14143801	Eh
Nuclear Repulsion	2120.36517896	Eh
Electronic Energy	-3520.50661697	Eh
One Electron Energy	-6124.61459633	Eh
Two Electron Energy	2604.10797936	Eh
Potential Energy	-2795.39876537	Eh
Kinetic Energy	1395.25732736	Eh
Virial Ratio	2.00350051
Dispersion correction	-0.027055279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.43672	32.76664	-0.67008
y	-30.90388	30.41494	-0.48894
z	9.00424	-8.03160	0.97264
μ [Debye]			3.24923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14143801	Eh
Final Single Point Energy	-1400.16849329
Nuclear Repulsion	2120.36517896	Eh
Dispersion correction	-0.027055279	Eh

Report data

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