ipconazole_RSR_CONF72_gas

Title:	ipconazole_RSR_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436571
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF72_gas
Cl	5.414692	0.668625	0.771358
O	-1.900764	1.398654	1.182814
N	-0.166975	-1.669392	0.266209
N	-0.916230	-2.728937	-0.057168
N	1.184009	-3.012176	-0.783913
C	-1.664526	0.354312	0.255618
C	-2.955790	-0.358723	-0.197112
C	-1.150590	0.933608	-1.084941
C	-3.618388	0.673868	-1.113817
C	-2.442392	1.377854	-1.812380
C	-3.846293	-1.035854	0.852914
C	-0.697402	-0.561239	1.018380
C	-0.155026	2.095823	-1.015836
C	-4.473846	-0.114060	1.896647
C	-4.936606	-1.842761	0.149718
C	1.235829	1.751322	-0.565434
C	1.086552	-1.860343	-0.169082
C	2.153749	1.199692	-1.454681
C	1.650055	1.974450	0.744502
C	3.438631	0.865710	-1.056006
C	2.929006	1.641866	1.164626
C	-0.067384	-3.503049	-0.689162
C	3.818704	1.085387	0.259009
H	-2.615108	-1.170475	-0.847332
H	-0.694773	0.115790	-1.653625
H	-4.227953	1.390684	-0.552831
H	-4.300206	0.204731	-1.822258
H	-2.391376	1.122276	-2.870937
H	-2.551964	2.464134	-1.769090
H	-3.215872	-1.759526	1.379122
H	-1.206407	-0.957021	1.898500
H	0.151891	0.017482	1.377041
H	-0.565687	2.880948	-0.378105
H	-0.093841	2.526502	-2.019807
H	-2.741241	1.820169	0.985130
H	-3.734035	0.364903	2.535029
H	-5.087795	0.664931	1.438068
H	-5.136916	-0.685730	2.547686
H	-5.497461	-2.443755	0.866652
H	-4.512604	-2.524150	-0.588998
H	-5.653654	-1.196017	-0.360026
H	1.879394	-1.145043	-0.012530
H	1.863878	1.023129	-2.483787
H	0.956024	2.410419	1.453257
H	4.137094	0.435372	-1.760338
H	3.233566	1.820187	2.186776
H	-0.361828	-4.460594	-1.089439

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	1.727243
O2	H35	0.960810
O2	C6	1.416387
N3	N4	1.337382
N3	C17	1.340623
N3	C12	1.440527
N4	C22	1.311185
N5	C17	1.309288
N5	C22	1.347560
C6	C8	1.548164
C6	C7	1.542967
C6	C12	1.534721
C7	C11	1.534294
C7	H24	1.094437
C7	C9	1.531544
C8	C10	1.547667
C8	C13	1.531883
C8	H25	1.095444
C9	H27	1.089428
C9	H26	1.095491
C9	C10	1.538361
C10	H28	1.090168
C10	H29	1.092650
C11	C14	1.527385
C11	H30	1.094544
C11	C15	1.527863
C12	H32	1.088510
C12	H31	1.091027
C13	H33	1.091680
C13	C16	1.502006
C13	H34	1.094160
C14	H38	1.091018
C14	H37	1.092728
C14	H36	1.088236
C15	H40	1.090766
C15	H41	1.091913
C15	H39	1.090755
C16	C18	1.391989
C16	C19	1.391870
C17	H42	1.079241
C18	C20	1.386148
C18	H43	1.083632
C19	C21	1.386662
C19	H44	1.083550
C20	C23	1.386354
C20	H45	1.081261
C21	H46	1.081363
C21	C23	1.386136
C22	H47	1.078801

Total SCF energy

	Value	Units
Total Energy	-1400.13946899	Eh
Nuclear Repulsion	2183.26348379	Eh
Electronic Energy	-3583.40295278	Eh
One Electron Energy	-6250.56132977	Eh
Two Electron Energy	2667.15837699	Eh
Potential Energy	-2795.39163653	Eh
Kinetic Energy	1395.25216754	Eh
Virial Ratio	2.00350281
Dispersion correction	-0.029408120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.28464	46.06858	-1.21605
y	1.73166	-0.65483	1.07683
z	-2.64720	2.45594	-0.19126
μ [Debye]			4.15717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13946899	Eh
Final Single Point Energy	-1400.16887711
Nuclear Repulsion	2183.26348379	Eh
Dispersion correction	-0.029408120	Eh

Report data

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