ipconazole_RSR_CONF115_gas

Title:	ipconazole_RSR_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208276
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_CONF115_gas
Cl	5.088288	3.414733	-0.831752
O	-2.115533	-1.146977	1.533188
N	-0.709523	-2.717341	-0.435719
N	0.381428	-2.649604	-1.206808
N	0.681972	-4.138774	0.441438
C	-1.971141	-0.652472	0.219876
C	-3.185920	0.213908	-0.252784
C	-0.760427	0.303329	0.105513
C	-2.731242	1.689551	-0.114354
C	-1.336778	1.659369	0.501460
C	-4.536575	-0.053772	0.432519
C	-1.855096	-1.879461	-0.686944
C	0.491617	-0.057863	0.913123
C	-5.623360	0.807003	-0.213912
C	-4.989562	-1.511064	0.393733
C	1.656046	0.802417	0.507204
C	-0.511513	-3.608598	0.544266
C	2.065383	1.889683	1.269240
C	2.336521	0.536964	-0.679005
C	3.118306	2.698467	0.867199
C	3.389737	1.332933	-1.096198
C	1.187963	-3.517776	-0.642497
C	3.774188	2.414177	-0.317950
H	-3.333658	0.004679	-1.319882
H	-0.484909	0.349939	-0.955045
H	-3.418847	2.274233	0.498560
H	-2.706351	2.174755	-1.091068
H	-0.708051	2.489114	0.178882
H	-1.396224	1.735798	1.594808
H	-4.452267	0.246245	1.484033
H	-1.781658	-1.559118	-1.724487
H	-2.751825	-2.492810	-0.598148
H	0.765659	-1.103298	0.785939
H	0.296522	0.075680	1.980490
H	-2.054741	-0.421335	2.159960
H	-5.769790	0.524620	-1.259242
H	-6.578017	0.671353	0.295974
H	-5.394204	1.871987	-0.192407
H	-4.331979	-2.169702	0.955864
H	-5.055539	-1.876305	-0.634534
H	-5.986613	-1.606375	0.826717
H	-1.250792	-3.831255	1.296925
H	1.557100	2.113838	2.199644
H	2.036757	-0.311644	-1.283918
H	3.426236	3.540007	1.472257
H	3.911438	1.113247	-2.017535
H	2.174444	-3.714525	-1.032320

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	1.729729
O2	C6	1.410735
O2	H35	0.960778
N3	C12	1.441352
N3	C17	1.339372
N3	N4	1.337662
N4	C22	1.312505
N5	C22	1.347806
N5	C17	1.309987
C6	C7	1.565155
C6	C8	1.546759
C6	C12	1.530128
C7	C9	1.550296
C7	C11	1.538038
C7	H24	1.097407
C8	C13	1.533071
C8	C10	1.525713
C8	H25	1.096752
C9	C10	1.524686
C9	H26	1.091017
C9	H27	1.090877
C10	H29	1.097627
C10	H28	1.089877
C11	C14	1.529676
C11	C15	1.526565
C11	H30	1.096722
C12	H32	1.090048
C12	H31	1.088351
C13	C16	1.503578
C13	H34	1.093237
C13	H33	1.088214
C14	H36	1.092656
C14	H37	1.090759
C14	H38	1.089571
C15	H40	1.093200
C15	H41	1.091178
C15	H39	1.087295
C16	C19	1.393055
C16	C18	1.389389
C17	H42	1.078242
C18	C20	1.387233
C18	H43	1.083628
C19	C21	1.384515
C19	H44	1.084396
C20	C23	1.384045
C20	H45	1.081252
C21	C23	1.386564
C21	H46	1.081340
C22	H47	1.078803

Total SCF energy

	Value	Units
Total Energy	-1400.14026334	Eh
Nuclear Repulsion	2119.01696472	Eh
Electronic Energy	-3519.15722806	Eh
One Electron Energy	-6122.02905312	Eh
Two Electron Energy	2602.87182506	Eh
Potential Energy	-2795.39276266	Eh
Kinetic Energy	1395.25249932	Eh
Virial Ratio	2.00350314
Dispersion correction	-0.027354353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.08798	45.25488	-1.83311
y	-4.97248	5.66933	0.69685
z	4.34626	-4.10904	0.23721
μ [Debye]			5.02103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14026334	Eh
Final Single Point Energy	-1400.16761769
Nuclear Repulsion	2119.01696472	Eh
Dispersion correction	-0.027354353	Eh

Report data

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