ipconazole_RSR_CONF172_gas

Title:	ipconazole_RSR_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208260
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_CONF172_gas
Cl	5.379492	0.826388	-0.508637
O	-1.067807	0.138150	1.243305
N	-0.182082	-1.999907	-0.351837
N	-1.067013	-2.982741	-0.545246
N	0.559693	-3.660163	0.841117
C	-1.394345	0.154712	-0.125147
C	-2.858443	-0.321754	-0.442137
C	-1.340379	1.629548	-0.591452
C	-3.578237	0.919851	-1.005377
C	-2.784073	2.108760	-0.489920
C	-3.613096	-1.005391	0.714696
C	-0.358290	-0.679760	-0.903598
C	-0.355500	2.542114	0.145811
C	-4.111730	-0.066591	1.812201
C	-4.779076	-1.816148	0.153175
C	1.088812	2.149221	0.007433
C	0.779141	-2.419803	0.482215
C	1.766828	2.359811	-1.190430
C	1.778897	1.534630	1.047995
C	3.081780	1.956932	-1.360269
C	3.096726	1.129710	0.899055
C	-0.580654	-3.957522	0.186807
C	3.740380	1.336767	-0.310481
H	-2.797248	-1.079182	-1.226206
H	-1.069547	1.624342	-1.656570
H	-4.635008	0.959955	-0.737169
H	-3.542875	0.907067	-2.097854
H	-2.959645	3.023586	-1.058996
H	-3.034248	2.322225	0.553288
H	-2.939946	-1.744242	1.168615
H	0.616910	-0.195511	-0.875299
H	-0.649127	-0.775817	-1.950141
H	-0.628815	2.595311	1.200031
H	-0.489158	3.552016	-0.253877
H	-1.302773	-0.714659	1.620234
H	-4.872359	0.620717	1.436656
H	-4.577672	-0.641315	2.614188
H	-3.314982	0.528811	2.253265
H	-5.502432	-1.178311	-0.359598
H	-5.313678	-2.335297	0.949913
H	-4.429826	-2.565940	-0.557394
H	1.607107	-1.794502	0.780842
H	1.258802	2.848126	-2.014332
H	1.275858	1.357789	1.989046
H	3.592248	2.127491	-2.298094
H	3.620618	0.658302	1.719636
H	-1.063814	-4.920329	0.244608

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	1.728132
O2	C6	1.406969
O2	H35	0.961544
N3	C12	1.441623
N3	C17	1.340114
N3	N4	1.336590
N4	C22	1.312496
N5	C22	1.347937
N5	C17	1.309756
C6	C7	1.571969
C6	C8	1.547738
C6	C12	1.541343
C7	C9	1.541728
C7	C11	1.541144
C7	H24	1.091882
C8	C13	1.531770
C8	C10	1.524534
C8	H25	1.099024
C9	C10	1.519835
C9	H27	1.093124
C9	H26	1.091013
C10	H29	1.093818
C10	H28	1.091595
C11	C14	1.527907
C11	C15	1.527135
C11	H30	1.097759
C12	H32	1.090443
C12	H31	1.089180
C13	C16	1.503180
C13	H34	1.094311
C13	H33	1.090372
C14	H36	1.091780
C14	H37	1.091143
C14	H38	1.088048
C15	H39	1.092253
C15	H40	1.090920
C15	H41	1.090446
C16	C18	1.392455
C16	C19	1.391657
C17	H42	1.079679
C18	C20	1.385733
C18	H43	1.084139
C19	C21	1.386657
C19	H44	1.081618
C20	C23	1.385790
C20	H45	1.081288
C21	C23	1.385691
C21	H46	1.081685
C22	H47	1.078787

Total SCF energy

	Value	Units
Total Energy	-1400.14071057	Eh
Nuclear Repulsion	2178.05665346	Eh
Electronic Energy	-3578.19736403	Eh
One Electron Energy	-6240.09106481	Eh
Two Electron Energy	2661.89370078	Eh
Potential Energy	-2795.39843571	Eh
Kinetic Energy	1395.25772514	Eh
Virial Ratio	2.00349970
Dispersion correction	-0.029099529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.67775	44.69406	-0.98370
y	3.29819	-2.26217	1.03603
z	2.63502	-3.04469	-0.40967
μ [Debye]			3.77767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14071057	Eh
Final Single Point Energy	-1400.1698101
Nuclear Repulsion	2178.05665346	Eh
Dispersion correction	-0.029099529	Eh

Report data

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