ipconazole_RSR_CONF63_gas

Title:	ipconazole_RSR_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436577
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_CONF63_gas
Cl	5.061433	4.615501	-0.194572
O	-0.616300	-1.724762	1.280328
N	-1.590798	-3.361546	-0.963808
N	-1.628618	-4.151580	0.114239
N	-3.239931	-4.732836	-1.323381
C	-0.805993	-1.195099	0.000026
C	-2.175414	-0.445680	-0.231363
C	0.292890	-0.134262	-0.273608
C	-1.777753	0.944226	-0.765194
C	-0.359264	0.791108	-1.294354
C	-3.141393	-0.377641	0.962161
C	-0.615904	-2.301421	-1.057590
C	0.731010	0.604611	1.002310
C	-4.288116	0.591393	0.665707
C	-3.751614	-1.730909	1.320104
C	1.807210	1.614762	0.723565
C	-2.562560	-3.722105	-1.809724
C	1.529795	2.975751	0.654223
C	3.120828	1.207392	0.504533
C	2.520125	3.905082	0.372513
C	4.124209	2.118693	0.221628
C	-2.633772	-4.956464	-0.144079
C	3.815548	3.468486	0.155292
H	-2.723089	-0.960140	-1.033195
H	1.186404	-0.615174	-0.689205
H	-1.783905	1.675829	0.047800
H	-2.473900	1.317521	-1.516905
H	-0.364914	0.328977	-2.285826
H	0.165208	1.740527	-1.406246
H	-2.591611	-0.001803	1.831672
H	0.374822	-2.747034	-0.946730
H	-0.683610	-1.886689	-2.063216
H	1.095327	-0.125044	1.725198
H	-0.121581	1.096758	1.476044
H	-0.957868	-2.628658	1.318363
H	-3.951292	1.611420	0.484761
H	-4.856108	0.269397	-0.210879
H	-4.983101	0.627537	1.505640
H	-4.263003	-2.169246	0.459089
H	-4.494954	-1.616391	2.110670
H	-3.024085	-2.452525	1.677834
H	-2.729744	-3.234551	-2.757984
H	0.518370	3.323554	0.828861
H	3.371383	0.154493	0.564033
H	2.285715	4.959641	0.326114
H	5.139818	1.784506	0.059991
H	-2.934259	-5.730521	0.544129

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	1.729242
O2	C6	1.398463
O2	H35	0.967028
N3	N4	1.337075
N3	C17	1.337871
N3	C12	1.443287
N4	C22	1.313355
N5	C22	1.344690
N5	C17	1.310320
C6	C8	1.551707
C6	C12	1.542282
C6	C7	1.578127
C7	C9	1.541087
C7	H24	1.098887
C7	C11	1.536959
C8	H25	1.096524
C8	C13	1.538132
C8	C10	1.524315
C9	H26	1.093728
C9	H27	1.090431
C9	C10	1.521699
C10	H28	1.093898
C10	H29	1.090407
C11	H30	1.095246
C11	C14	1.530322
C11	C15	1.527032
C12	H32	1.089895
C12	H31	1.091970
C13	H34	1.092494
C13	H33	1.089812
C13	C16	1.502102
C14	H36	1.089333
C14	H38	1.090779
C14	H37	1.093023
C15	H40	1.091175
C15	H41	1.085357
C15	H39	1.093163
C16	C19	1.392666
C16	C18	1.390704
C17	H42	1.079285
C18	H43	1.083719
C18	C20	1.387000
C19	C21	1.384658
C19	H44	1.083935
C20	H45	1.081293
C20	C23	1.384168
C21	H46	1.081327
C21	C23	1.386223
C22	H47	1.078465

Total SCF energy

	Value	Units
Total Energy	-1400.14131919	Eh
Nuclear Repulsion	2095.45614234	Eh
Electronic Energy	-3495.59746153	Eh
One Electron Energy	-6074.79287617	Eh
Two Electron Energy	2579.19541463	Eh
Potential Energy	-2795.38217046	Eh
Kinetic Energy	1395.24085127	Eh
Virial Ratio	2.00351227
Dispersion correction	-0.027209273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.85690	33.55025	-0.30665
y	-11.20887	11.21142	0.00255
z	2.36285	-2.95844	-0.59559
μ [Debye]			1.70275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14131919	Eh
Final Single Point Energy	-1400.16852846
Nuclear Repulsion	2095.45614234	Eh
Dispersion correction	-0.027209273	Eh

Report data

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