ipconazole_RRS_CONF13_gas

Title:	ipconazole_RRS_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436642
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_RRS_CONF13_gas
Cl	4.969958	1.261115	1.782927
O	-0.855064	0.068755	1.155169
N	-0.550669	-2.034527	-0.792111
N	-0.142286	-2.372723	-2.019773
N	1.195046	-3.296097	-0.477143
C	-1.657665	0.104347	0.003129
C	-3.076881	0.628627	0.347550
C	-1.217134	1.182697	-1.012352
C	-3.646169	1.054116	-1.019783
C	-2.432120	1.337521	-1.924211
C	-4.035699	-0.251720	1.157736
C	-1.788490	-1.314252	-0.585374
C	0.102662	1.027387	-1.767532
C	-3.461423	-0.703156	2.498314
C	-5.345561	0.499371	1.397224
C	1.327841	1.086909	-0.889999
C	0.255623	-2.601949	0.117166
C	2.236028	0.034622	-0.843801
C	1.588989	2.205701	-0.097533
C	3.355386	0.076020	-0.025311
C	2.704182	2.268198	0.720271
C	0.906665	-3.124828	-1.782495
C	3.582730	1.195349	0.755604
H	-2.898770	1.531702	0.945710
H	-1.143713	2.100425	-0.414247
H	-4.290193	1.927567	-0.923618
H	-4.271113	0.260956	-1.439142
H	-2.379898	0.630678	-2.756660
H	-2.465143	2.331312	-2.372257
H	-4.284325	-1.143309	0.568086
H	-2.298270	-1.306856	-1.547249
H	-2.395306	-1.917426	0.090085
H	0.154527	1.846268	-2.493000
H	0.105411	0.108526	-2.356069
H	0.063464	0.223135	0.911662
H	-2.573010	-1.322664	2.396975
H	-3.182817	0.155620	3.111414
H	-4.204402	-1.278875	3.052582
H	-5.167178	1.424633	1.950132
H	-6.035376	-0.105241	1.987307
H	-5.855287	0.758916	0.469466
H	0.117540	-2.489377	1.180535
H	2.075584	-0.837380	-1.462671
H	0.911714	3.051205	-0.116589
H	4.038712	-0.761190	0.002648
H	2.889991	3.143723	1.326814
H	1.480126	-3.568292	-2.581549

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	1.727460
O2	H35	0.962716
O2	C6	1.404504
N3	C17	1.341216
N3	N4	1.337276
N3	C12	1.446975
N4	C22	1.312349
N5	C17	1.310557
N5	C22	1.347754
C6	C12	1.541387
C6	C7	1.551667
C6	C8	1.545350
C7	H24	1.097754
C7	C9	1.541016
C7	C11	1.533214
C8	H25	1.097882
C8	C10	1.526974
C8	C13	1.528489
C9	H27	1.093398
C9	H26	1.089464
C9	C10	1.540202
C10	H28	1.093309
C10	H29	1.090622
C11	C14	1.526675
C11	H30	1.097467
C11	C15	1.528800
C12	H31	1.088639
C12	H32	1.090087
C13	H33	1.095244
C13	H34	1.091187
C13	C16	1.508201
C14	H37	1.091334
C14	H36	1.087813
C14	H38	1.091184
C15	H39	1.092537
C15	H41	1.089917
C15	H40	1.090687
C16	C19	1.395671
C16	C18	1.390772
C17	H42	1.078190
C18	C20	1.387300
C18	H43	1.081263
C19	C21	1.384328
C19	H44	1.083486
C20	C23	1.383622
C20	H45	1.081035
C21	H46	1.081186
C21	C23	1.387119
C22	H47	1.078891

Total SCF energy

	Value	Units
Total Energy	-1400.13923673	Eh
Nuclear Repulsion	2184.45862726	Eh
Electronic Energy	-3584.59786399	Eh
One Electron Energy	-6252.71439578	Eh
Two Electron Energy	2668.11653179	Eh
Potential Energy	-2795.38117026	Eh
Kinetic Energy	1395.24193353	Eh
Virial Ratio	2.00351000
Dispersion correction	-0.029257343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.73396	44.37156	-1.36240
y	2.78480	-1.94838	0.83641
z	-2.81561	2.42083	-0.39478
μ [Debye]			4.18553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13923673	Eh
Final Single Point Energy	-1400.16849407
Nuclear Repulsion	2184.45862726	Eh
Dispersion correction	-0.029257343	Eh

Report data

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