ipconazole_RSR_CONF3_gas

Title:	ipconazole_RSR_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208250
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_RSR_CONF3_gas
Cl	5.054259	0.415113	1.031822
O	-1.310221	0.070452	1.093454
N	-0.049580	-1.973143	-0.570522
N	0.709372	-1.797652	0.516613
N	1.962773	-2.522122	-1.186557
C	-1.805092	-0.243489	-0.175203
C	-3.358651	-0.109140	-0.164857
C	-1.320044	0.738711	-1.300172
C	-3.642288	1.220378	-0.857207
C	-2.610904	1.229773	-1.974450
C	-4.059791	-0.356439	1.180133
C	-1.467251	-1.699681	-0.536201
C	-0.490394	1.918974	-0.778690
C	-4.068989	0.850324	2.114903
C	-5.493054	-0.830349	0.941562
C	0.895895	1.560120	-0.316556
C	0.718839	-2.402521	-1.578495
C	1.295475	1.738503	1.003877
C	1.828237	1.050478	-1.215354
C	2.573162	1.404466	1.423796
C	3.108728	0.706476	-0.815638
C	1.908335	-2.132491	0.100364
C	3.471751	0.882582	0.508988
H	-3.730553	-0.883261	-0.852228
H	-0.702443	0.206372	-2.031410
H	-3.478425	2.062041	-0.179704
H	-4.668192	1.296837	-1.221211
H	-2.918952	0.535897	-2.762580
H	-2.487248	2.205321	-2.448296
H	-3.526695	-1.165301	1.691303
H	-1.862963	-1.937029	-1.524313
H	-1.936921	-2.377454	0.181486
H	-1.025332	2.436839	0.019262
H	-0.399222	2.637670	-1.598988
H	-0.444753	-0.347207	1.224347
H	-3.072186	1.251290	2.279691
H	-4.701581	1.651224	1.726168
H	-4.477166	0.567705	3.086664
H	-5.524482	-1.747959	0.351098
H	-6.079849	-0.076827	0.411454
H	-6.002558	-1.030258	1.885346
H	0.331724	-2.623340	-2.561685
H	0.591635	2.136948	1.723569
H	1.555969	0.910452	-2.255088
H	2.863845	1.542076	2.456227
H	3.811390	0.291766	-1.524669
H	2.768970	-2.092702	0.748975

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	1.730958
O2	C6	1.397479
O2	H35	0.969849
N3	C12	1.444213
N3	C17	1.338224
N3	N4	1.337411
N4	C22	1.312590
N5	C22	1.345712
N5	C17	1.309691
C6	C8	1.570205
C6	C7	1.559392
C6	C12	1.537840
C7	C11	1.536799
C7	C9	1.525587
C7	H24	1.100024
C8	C10	1.536916
C8	C13	1.534042
C8	H25	1.095228
C9	C10	1.520550
C9	H26	1.092821
C9	H27	1.091249
C10	H28	1.094306
C10	H29	1.091565
C11	C15	1.528316
C11	C14	1.526485
C11	H30	1.095328
C12	H32	1.093179
C12	H31	1.090545
C13	C16	1.504706
C13	H34	1.094406
C13	H33	1.091362
C14	H37	1.092121
C14	H38	1.091238
C14	H36	1.086989
C15	H40	1.092309
C15	H39	1.091624
C15	H41	1.091002
C16	C19	1.391702
C16	C18	1.391053
C17	H42	1.079482
C18	C20	1.385784
C18	H43	1.082638
C19	C21	1.384835
C19	H44	1.083875
C20	C23	1.384449
C20	H45	1.081363
C21	C23	1.384714
C21	H46	1.080946
C22	H47	1.078412

Total SCF energy

	Value	Units
Total Energy	-1400.14092561	Eh
Nuclear Repulsion	2222.18123658	Eh
Electronic Energy	-3622.32216219	Eh
One Electron Energy	-6328.81701252	Eh
Two Electron Energy	2706.49485033	Eh
Potential Energy	-2795.40250192	Eh
Kinetic Energy	1395.26157631	Eh
Virial Ratio	2.00349709
Dispersion correction	-0.030727240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.06180	47.54985	-1.51195
y	4.55032	-4.55885	-0.00853
z	-2.87254	2.02375	-0.84879
μ [Debye]			4.40729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14092561	Eh
Final Single Point Energy	-1400.17165285
Nuclear Repulsion	2222.18123658	Eh
Dispersion correction	-0.030727240	Eh

Report data

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