ipconazole_RRS_CONF16_gas

Title:	ipconazole_RRS_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208355
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_CONF16_gas
Cl	4.972276	1.277459	1.800687
O	-0.841460	0.040098	1.150841
N	-0.566952	-2.057438	-0.806880
N	-0.158549	-2.382268	-2.038004
N	1.164546	-3.341702	-0.504962
C	-1.647073	0.089999	0.001551
C	-3.059827	0.627522	0.351701
C	-1.199171	1.168330	-1.010643
C	-3.628513	1.061645	-1.013215
C	-2.414091	1.335670	-1.920030
C	-4.024959	-0.245025	1.162701
C	-1.795839	-1.324800	-0.592054
C	0.119738	1.007827	-1.766903
C	-3.451200	-0.706135	2.500257
C	-5.325726	0.519760	1.408420
C	1.343512	1.073730	-0.888251
C	0.230383	-2.646474	0.096587
C	2.234564	0.009197	-0.802774
C	1.617682	2.213091	-0.130248
C	3.349705	0.059783	0.021515
C	2.728723	2.284849	0.692078
C	0.881967	-3.148488	-1.808728
C	3.589891	1.199939	0.767661
H	-2.871228	1.527526	0.951380
H	-1.117893	2.083238	-0.409100
H	-4.264304	1.940716	-0.913620
H	-4.262000	0.275298	-1.432697
H	-2.370180	0.630201	-2.754035
H	-2.438997	2.330545	-2.366090
H	-4.285297	-1.132238	0.571379
H	-2.310461	-1.308821	-1.551265
H	-2.405743	-1.923911	0.084256
H	0.171413	1.823669	-2.495767
H	0.122538	0.086434	-2.351368
H	0.077438	0.191058	0.906748
H	-3.156527	0.147530	3.112986
H	-4.199704	-1.271682	3.057627
H	-2.572279	-1.338620	2.394081
H	-5.136005	1.441051	1.964328
H	-6.020988	-0.079269	1.997860
H	-5.834739	0.788459	0.482824
H	0.090229	-2.547024	1.161202
H	2.065767	-0.879263	-1.395441
H	0.953581	3.067794	-0.181591
H	4.020575	-0.786012	0.079585
H	2.925308	3.176797	1.270716
H	1.452655	-3.587117	-2.612597

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	1.727466
O2	C6	1.404411
O2	H35	0.962675
N3	C12	1.446745
N3	C17	1.341253
N3	N4	1.337151
N4	C22	1.312377
N5	C22	1.347957
N5	C17	1.310673
C6	C7	1.551583
C6	C8	1.545300
C6	C12	1.541478
C7	C9	1.541059
C7	C11	1.533147
C7	H24	1.097812
C8	C13	1.528794
C8	C10	1.526767
C8	H25	1.097960
C9	C10	1.540203
C9	H27	1.093441
C9	H26	1.089456
C10	H28	1.093242
C10	H29	1.090581
C11	C15	1.528813
C11	C14	1.526721
C11	H30	1.097536
C12	H32	1.090097
C12	H31	1.088658
C13	C16	1.507977
C13	H33	1.095222
C13	H34	1.091133
C14	H36	1.091335
C14	H37	1.091221
C14	H38	1.088032
C15	H39	1.092614
C15	H40	1.090717
C15	H41	1.089964
C16	C19	1.395665
C16	C18	1.390867
C17	H42	1.078396
C18	C20	1.387642
C18	H43	1.081253
C19	C21	1.384118
C19	H44	1.083597
C20	C23	1.383611
C20	H45	1.081114
C21	C23	1.387210
C21	H46	1.081221
C22	H47	1.079021

Total SCF energy

	Value	Units
Total Energy	-1400.13928514	Eh
Nuclear Repulsion	2182.88696305	Eh
Electronic Energy	-3583.02624819	Eh
One Electron Energy	-6249.56359305	Eh
Two Electron Energy	2666.53734486	Eh
Potential Energy	-2795.37828683	Eh
Kinetic Energy	1395.23900169	Eh
Virial Ratio	2.00351215
Dispersion correction	-0.029197343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.60464	44.24724	-1.35740
y	2.82464	-1.98403	0.84061
z	-2.80150	2.41162	-0.38988
μ [Debye]			4.17751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13928514	Eh
Final Single Point Energy	-1400.16848248
Nuclear Repulsion	2182.88696305	Eh
Dispersion correction	-0.029197343	Eh

Report data

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