ipconazole_RSS_CONF49_gas

Title:	ipconazole_RSS_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436464
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_RSS_CONF49_gas
Cl	5.303062	-0.869440	0.966819
O	-0.923854	-0.088961	-1.909237
N	-0.377209	2.134956	-0.012633
N	-0.397551	2.578025	-1.272780
N	-0.378350	4.305463	0.144906
C	-1.313114	-0.103011	-0.555620
C	-2.789272	0.368477	-0.449741
C	-1.347124	-1.589902	-0.137377
C	-3.551948	-0.850370	-0.986921
C	-2.746898	-2.085825	-0.557826
C	-3.300031	0.872441	0.916278
C	-0.329375	0.716022	0.291088
C	-0.245318	-2.481167	-0.723739
C	-3.415006	-0.173361	2.022399
C	-4.647950	1.570073	0.733649
C	1.152037	-2.108125	-0.320011
C	-0.362423	3.181308	0.819239
C	2.013371	-1.465065	-1.204022
C	1.612158	-2.368347	0.967887
C	3.289729	-1.084955	-0.818671
C	2.882652	-1.991669	1.373064
C	-0.403299	3.883659	-1.130788
C	3.716045	-1.346652	0.473188
H	-2.912104	1.214823	-1.133508
H	-1.263120	-1.639031	0.952921
H	-3.597587	-0.797871	-2.074181
H	-4.584898	-0.887670	-0.637673
H	-3.226300	-2.615385	0.266762
H	-2.672386	-2.802940	-1.377236
H	-2.609724	1.644890	1.269096
H	0.688864	0.361582	0.131909
H	-0.548803	0.609805	1.353665
H	-0.329911	-2.492455	-1.810509
H	-0.448661	-3.503758	-0.390670
H	-0.808932	0.835989	-2.173719
H	-4.102010	-0.977299	1.753623
H	-3.803963	0.286202	2.932333
H	-2.458972	-0.627472	2.282798
H	-4.985445	2.016145	1.670187
H	-5.424349	0.875026	0.408785
H	-4.586634	2.368045	-0.007359
H	-0.340271	3.079251	1.893529
H	1.672963	-1.240215	-2.206187
H	0.967553	-2.879555	1.673956
H	3.946002	-0.584243	-1.517192
H	3.225137	-2.202330	2.376903
H	-0.423757	4.549252	-1.979174

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	1.729169
O2	C6	1.408545
O2	H35	0.968860
N3	N4	1.335925
N3	C17	1.336818
N3	C12	1.451864
N4	C22	1.313345
N5	C17	1.310993
N5	C22	1.343851
C6	C7	1.553240
C6	C8	1.544969
C6	C12	1.534755
C7	H24	1.094955
C7	C11	1.543004
C7	C9	1.534870
C8	H25	1.094632
C8	C10	1.543400
C8	C13	1.533672
C9	C10	1.535766
C9	H26	1.089483
C9	H27	1.091032
C10	H29	1.091439
C10	H28	1.090965
C11	H30	1.094386
C11	C15	1.528702
C11	C14	1.526573
C12	H32	1.090184
C12	H31	1.089852
C13	C16	1.501585
C13	H33	1.090116
C13	H34	1.094521
C14	H36	1.091115
C14	H38	1.089966
C14	H37	1.091085
C15	H40	1.091523
C15	H39	1.090865
C15	H41	1.090693
C16	C19	1.392160
C16	C18	1.391725
C17	H42	1.079354
C18	C20	1.386387
C18	H43	1.082021
C19	C21	1.385716
C19	H44	1.084151
C20	H45	1.081359
C20	C23	1.385327
C21	C23	1.385773
C21	H46	1.081373
C22	H47	1.078514

Total SCF energy

	Value	Units
Total Energy	-1400.14199399	Eh
Nuclear Repulsion	2174.57856441	Eh
Electronic Energy	-3574.72055839	Eh
One Electron Energy	-6233.23406591	Eh
Two Electron Energy	2658.51350751	Eh
Potential Energy	-2795.40210877	Eh
Kinetic Energy	1395.26011478	Eh
Virial Ratio	2.00349890
Dispersion correction	-0.028431035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.41541	42.47264	-0.94277
y	-4.10503	3.46309	-0.64195
z	2.10086	-1.55065	0.55021
μ [Debye]			3.21880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14199399	Eh
Final Single Point Energy	-1400.17042502
Nuclear Repulsion	2174.57856441	Eh
Dispersion correction	-0.028431035	Eh

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