ipconazole_RRR_CONF10_gas

Title:	ipconazole_RRR_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436719
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_CONF10_gas
Cl	6.743315	-0.301610	0.046810
O	-1.657049	-0.150080	-1.527469
N	-3.423385	1.525309	0.143132
N	-4.020003	1.296018	-1.030149
N	-5.546102	1.814525	0.518380
C	-1.478143	0.002559	-0.147600
C	-2.114440	-1.091753	0.770426
C	0.028760	-0.105873	0.146787
C	-1.080454	-1.313378	1.903858
C	0.098333	-0.370162	1.642604
C	-2.539985	-2.421372	0.117031
C	-1.990507	1.394287	0.283043
C	0.890841	1.051509	-0.355304
C	-3.809832	-2.305016	-0.723047
C	-1.444394	-3.150179	-0.657207
C	2.357457	0.738329	-0.259872
C	-4.351236	1.830775	1.056605
C	2.969715	-0.074624	-1.209861
C	3.135553	1.218747	0.787081
C	4.313100	-0.399449	-1.123759
C	4.482073	0.904250	0.891602
C	-5.291815	1.478382	-0.758190
C	5.064010	0.094013	-0.068284
H	-3.032438	-0.692850	1.215328
H	0.360042	-1.013064	-0.372560
H	-0.731421	-2.347678	1.893435
H	-1.520601	-1.156991	2.889470
H	-0.006485	0.565380	2.202711
H	1.054013	-0.798576	1.944980
H	-2.800858	-3.059529	0.971284
H	-1.517980	2.171457	-0.320242
H	-1.756170	1.593289	1.329260
H	0.684673	1.958461	0.220856
H	0.628073	1.267875	-1.394188
H	-2.537079	0.172022	-1.771292
H	-4.194366	-3.297018	-0.966133
H	-4.598345	-1.772357	-0.188185
H	-3.637473	-1.790411	-1.666268
H	-0.538887	-3.290025	-0.064271
H	-1.174237	-2.618855	-1.567763
H	-1.788968	-4.145208	-0.943712
H	-4.113562	2.058346	2.084500
H	2.387305	-0.458313	-2.039393
H	2.686113	1.856375	1.539121
H	4.775118	-1.027097	-1.873245
H	5.073525	1.289342	1.710757
H	-6.057087	1.365951	-1.509664

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	1.729112
O2	C6	1.399766
O2	H35	0.968324
N3	C12	1.445642
N3	C17	1.337404
N3	N4	1.336082
N4	C22	1.313288
N5	C17	1.310593
N5	C22	1.344353
C6	C12	1.544305
C6	C7	1.563702
C6	C8	1.539213
C7	C11	1.541396
C7	H24	1.095345
C7	C9	1.550133
C8	C13	1.528009
C8	C10	1.520578
C8	H25	1.096569
C9	C10	1.532139
C9	H26	1.091654
C9	H27	1.090696
C10	H29	1.090089
C10	H28	1.095420
C11	C15	1.526736
C11	H30	1.097746
C11	C14	1.527017
C12	H32	1.090452
C12	H31	1.091434
C13	H33	1.094088
C13	C16	1.502715
C13	H34	1.093225
C14	H37	1.091584
C14	H38	1.088206
C14	H36	1.091341
C15	H39	1.091363
C15	H40	1.088302
C15	H41	1.091283
C16	C18	1.392204
C16	C19	1.390088
C17	H42	1.079280
C18	H43	1.083763
C18	C20	1.384777
C19	C21	1.386704
C19	H44	1.083573
C20	H45	1.081264
C20	C23	1.386145
C21	H46	1.081261
C21	C23	1.384383
C22	H47	1.078423

Total SCF energy

	Value	Units
Total Energy	-1400.14187140	Eh
Nuclear Repulsion	2100.30236567	Eh
Electronic Energy	-3500.44423707	Eh
One Electron Energy	-6084.50693537	Eh
Two Electron Energy	2584.06269830	Eh
Potential Energy	-2795.39312952	Eh
Kinetic Energy	1395.25125811	Eh
Virial Ratio	2.00350518
Dispersion correction	-0.027223417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.05453	29.84301	-0.21152
y	-12.45499	12.69674	0.24176
z	2.84215	-2.13208	0.71007
μ [Debye]			1.98095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1418714	Eh
Final Single Point Energy	-1400.16909482
Nuclear Repulsion	2100.30236567	Eh
Dispersion correction	-0.027223417	Eh

Report data

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