ipconazole_RRS_CONF2_gas

Title:	ipconazole_RRS_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208352
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_CONF2_gas
Cl	5.190224	0.796567	1.315939
O	-1.150652	0.363174	1.324062
N	-0.407552	-1.772531	-0.534122
N	0.421809	-1.787859	0.513993
N	1.346076	-2.869144	-1.208997
C	-1.801525	0.229004	0.094177
C	-3.284898	0.644710	0.279451
C	-1.339171	1.275489	-0.954575
C	-3.768179	1.007314	-1.132559
C	-2.509565	1.369625	-1.937637
C	-4.237314	-0.303774	1.019134
C	-1.742226	-1.221410	-0.419530
C	-0.017627	1.118545	-1.701901
C	-3.764135	-0.693251	2.417782
C	-5.623571	0.334375	1.117486
C	1.260287	1.038947	-0.907300
C	0.159534	-2.431247	-1.551008
C	1.449975	1.723195	0.290200
C	2.327553	0.301284	-1.409337
C	2.652096	1.652857	0.975962
C	3.537541	0.221229	-0.739611
C	1.463613	-2.444908	0.062726
C	3.691037	0.896886	0.458471
H	-3.232193	1.567564	0.872449
H	-1.300930	2.216996	-0.394038
H	-4.484870	1.827585	-1.107999
H	-4.293689	0.162645	-1.587798
H	-2.363949	0.673435	-2.769290
H	-2.569745	2.361383	-2.387457
H	-4.352207	-1.219252	0.423511
H	-2.206668	-1.303587	-1.403631
H	-2.302336	-1.870197	0.255187
H	0.057963	1.980524	-2.375974
H	-0.070879	0.254902	-2.370742
H	-0.350100	-0.182839	1.339524
H	-2.827663	-1.246149	2.418213
H	-3.609666	0.192028	3.036284
H	-4.516371	-1.313892	2.907773
H	-5.578151	1.280098	1.662978
H	-6.313068	-0.318885	1.653753
H	-6.062380	0.535805	0.140197
H	-0.322856	-2.568145	-2.507034
H	0.650367	2.313345	0.715880
H	2.214343	-0.241054	-2.339919
H	2.777383	2.182504	1.910303
H	4.347985	-0.369042	-1.144397
H	2.336068	-2.615846	0.672487

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	1.729993
O2	C6	1.397946
O2	H35	0.969151
N3	C12	1.448524
N3	C17	1.337741
N3	N4	1.336645
N4	C22	1.311759
N5	C22	1.345760
N5	C17	1.310194
C6	C8	1.552025
C6	C7	1.551623
C6	C12	1.539842
C7	C9	1.535843
C7	C11	1.534226
C7	H24	1.098219
C8	C10	1.531370
C8	C13	1.526305
C8	H25	1.096403
C9	C10	1.537377
C9	H27	1.094015
C9	H26	1.089538
C10	H28	1.094318
C10	H29	1.090662
C11	C15	1.529253
C11	C14	1.527026
C11	H30	1.098211
C12	H31	1.091290
C12	H32	1.090821
C13	C16	1.506914
C13	H33	1.096857
C13	H34	1.093647
C14	H38	1.091396
C14	H37	1.090928
C14	H36	1.087509
C15	H39	1.092711
C15	H40	1.090751
C15	H41	1.090056
C16	C18	1.392186
C16	C19	1.391131
C17	H42	1.079549
C18	C20	1.385753
C18	H43	1.081135
C19	C21	1.385284
C19	H44	1.083019
C20	C23	1.385167
C20	H45	1.081303
C21	C23	1.384006
C21	H46	1.081245
C22	H47	1.078057

Total SCF energy

	Value	Units
Total Energy	-1400.13792122	Eh
Nuclear Repulsion	2207.18262152	Eh
Electronic Energy	-3607.32054274	Eh
One Electron Energy	-6298.60608010	Eh
Two Electron Energy	2691.28553736	Eh
Potential Energy	-2795.39101329	Eh
Kinetic Energy	1395.25309206	Eh
Virial Ratio	2.00350103
Dispersion correction	-0.030222432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.68488	47.07538	-1.60951
y	2.61698	-2.48658	0.13040
z	-3.96836	2.97824	-0.99013
μ [Debye]			4.81459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13792122	Eh
Final Single Point Energy	-1400.16814366
Nuclear Repulsion	2207.18262152	Eh
Dispersion correction	-0.030222432	Eh

Report data

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