ipconazole_RRR_CONF61_gas

Title:	ipconazole_RRR_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436704
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_RRR_CONF61_gas
Cl	6.054669	1.622794	-0.524735
O	-2.455267	-1.092395	-1.270645
N	-2.732089	1.424939	0.015549
N	-1.782532	2.364621	-0.025624
N	-3.499666	2.939775	-1.344767
C	-1.796093	-0.865298	-0.042598
C	-1.711594	-2.222532	0.695584
C	-0.316592	-0.499913	-0.304998
C	-0.392917	-2.859623	0.180431
C	0.252395	-1.840100	-0.763908
C	-2.897175	-3.193021	0.553097
C	-2.569837	0.195093	0.755280
C	0.431918	0.041511	0.925171
C	-2.664570	-4.403536	1.458243
C	-4.268759	-2.602871	0.867499
C	1.844507	0.429467	0.592895
C	-3.746675	1.782505	-0.783579
C	2.929592	-0.362957	0.947738
C	2.092602	1.606343	-0.109436
C	4.226666	-0.005307	0.609912
C	3.379723	1.979172	-0.456787
C	-2.287289	3.253402	-0.848732
C	4.442971	1.165665	-0.095453
H	-1.605795	-1.998931	1.766026
H	-0.246407	0.265811	-1.086788
H	-0.582735	-3.801183	-0.336593
H	0.270277	-3.099304	1.013497
H	1.342018	-1.864906	-0.740761
H	-0.041376	-2.041151	-1.794473
H	-2.916120	-3.539877	-0.484591
H	-2.082915	0.425689	1.701146
H	-3.567258	-0.169036	0.990827
H	0.434354	-0.699004	1.730336
H	-0.077224	0.926809	1.306213
H	-2.204619	-0.407625	-1.897522
H	-1.714984	-4.901410	1.261686
H	-2.668596	-4.109020	2.510701
H	-3.452479	-5.146115	1.325164
H	-4.300051	-2.161287	1.867217
H	-5.027727	-3.386532	0.844949
H	-4.571469	-1.849983	0.141927
H	-4.633011	1.180670	-0.912858
H	2.765610	-1.278381	1.504180
H	1.260338	2.246363	-0.379413
H	5.060541	-0.631932	0.894723
H	3.557862	2.897220	-0.999615
H	-1.762718	4.163632	-1.093650

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	1.729399
O2	C6	1.412155
O2	H35	0.961618
N3	C17	1.340091
N3	C12	1.444316
N3	N4	1.336546
N4	C22	1.312333
N5	C17	1.309664
N5	C22	1.346949
C6	C7	1.547300
C6	C12	1.536137
C6	C8	1.546377
C7	C9	1.552474
C7	H24	1.098652
C7	C11	1.538751
C8	C10	1.526580
C8	H25	1.096565
C8	C13	1.538416
C9	H27	1.091454
C9	H26	1.090816
C9	C10	1.532198
C10	H29	1.090315
C10	H28	1.090151
C11	C15	1.525899
C11	H30	1.094287
C11	C14	1.529294
C12	H31	1.088545
C12	H32	1.087622
C13	C16	1.502107
C13	H34	1.090033
C13	H33	1.093919
C14	H37	1.092897
C14	H36	1.090058
C14	H38	1.090841
C15	H39	1.093349
C15	H41	1.088544
C15	H40	1.091176
C16	C18	1.389697
C16	C19	1.392788
C17	H42	1.079125
C18	C20	1.387242
C18	H43	1.083752
C19	C21	1.384317
C19	H44	1.084056
C20	C23	1.384017
C20	H45	1.081260
C21	H46	1.081299
C21	C23	1.386669
C22	H47	1.078739

Total SCF energy

	Value	Units
Total Energy	-1400.14083556	Eh
Nuclear Repulsion	2114.14120568	Eh
Electronic Energy	-3514.28204125	Eh
One Electron Energy	-6112.18447682	Eh
Two Electron Energy	2597.90243558	Eh
Potential Energy	-2795.39493407	Eh
Kinetic Energy	1395.25409850	Eh
Virial Ratio	2.00350240
Dispersion correction	-0.027114407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.28464	32.65301	-0.63163
y	-29.61095	28.56245	-1.04850
z	9.15014	-8.52859	0.62155
μ [Debye]			3.48943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14083556	Eh
Final Single Point Energy	-1400.16794997
Nuclear Repulsion	2114.14120568	Eh
Dispersion correction	-0.027114407	Eh

Report data

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