ipconazole_RRR_CONF54_gas

Title:	ipconazole_RRR_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436706
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_CONF54_gas
Cl	6.065886	0.307977	-0.432920
O	-2.503001	-0.709188	-1.313490
N	-2.804476	1.654636	0.450869
N	-2.922632	2.022221	-0.827636
N	-2.560842	3.816231	0.454844
C	-2.079946	-0.727294	0.019524
C	-2.338865	-2.122440	0.671335
C	-0.552736	-0.553514	0.174800
C	-1.166460	-2.338755	1.657767
C	-0.271798	-1.097060	1.567019
C	-2.564219	-3.282859	-0.314037
C	-2.922580	0.267580	0.845667
C	0.072041	0.807482	-0.132338
C	-1.385557	-3.606297	-1.227590
C	-2.987002	-4.530299	0.460415
C	1.570946	0.711561	-0.209614
C	-2.592886	2.740365	1.202296
C	2.188764	0.181693	-1.339062
C	2.379361	1.112899	0.847553
C	3.565369	0.053665	-1.417028
C	3.759674	0.992245	0.789844
C	-2.764871	3.325403	-0.779847
C	4.345718	0.460866	-0.346237
H	-3.272638	-2.059898	1.243699
H	-0.124335	-1.263428	-0.543178
H	-0.586644	-3.220173	1.377808
H	-1.515266	-2.522471	2.674256
H	-0.536077	-0.355367	2.329025
H	0.782162	-1.329689	1.720512
H	-3.402290	-2.994591	-0.953844
H	-2.664692	0.214314	1.903550
H	-3.971390	-0.025399	0.752958
H	-0.195771	1.543007	0.629253
H	-0.312011	1.184557	-1.083442
H	-2.638601	0.209017	-1.589676
H	-1.633617	-4.457191	-1.864567
H	-1.137355	-2.775037	-1.883933
H	-0.488915	-3.883814	-0.669107
H	-3.857999	-4.339381	1.090480
H	-2.187799	-4.900138	1.106185
H	-3.248014	-5.340003	-0.222479
H	-2.468080	2.700684	2.273720
H	1.582905	-0.135004	-2.180189
H	1.926048	1.532398	1.737768
H	4.029096	-0.355293	-2.304097
H	4.373564	1.311887	1.620580
H	-2.800373	3.936270	-1.667881

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	1.729123
O2	H35	0.968383
O2	C6	1.398653
N3	N4	1.335535
N3	C12	1.446976
N3	C17	1.337244
N4	C22	1.313566
N5	C17	1.310419
N5	C22	1.344248
C6	C7	1.561515
C6	C12	1.543476
C6	C8	1.544889
C7	H24	1.097016
C7	C11	1.538933
C7	C9	1.547376
C8	C10	1.520737
C8	H25	1.096813
C8	C13	1.528722
C9	H26	1.091541
C9	C10	1.533122
C9	H27	1.090260
C10	H28	1.095721
C10	H29	1.090187
C11	C14	1.525921
C11	C15	1.527949
C11	H30	1.093076
C12	H31	1.090165
C12	H32	1.092902
C13	H33	1.092127
C13	H34	1.092831
C13	C16	1.503958
C14	H37	1.087834
C14	H38	1.092193
C14	H36	1.091464
C15	H39	1.091818
C15	H40	1.092028
C15	H41	1.090913
C16	C18	1.392161
C16	C19	1.390039
C17	H42	1.079398
C18	C20	1.384742
C18	H43	1.083908
C19	C21	1.386777
C19	H44	1.083492
C20	C23	1.386128
C20	H45	1.081287
C21	H46	1.081274
C21	C23	1.384374
C22	H47	1.078436

Total SCF energy

	Value	Units
Total Energy	-1400.14114227	Eh
Nuclear Repulsion	2120.24573027	Eh
Electronic Energy	-3520.38687253	Eh
One Electron Energy	-6124.42141210	Eh
Two Electron Energy	2604.03453957	Eh
Potential Energy	-2795.39146396	Eh
Kinetic Energy	1395.25032169	Eh
Virial Ratio	2.00350534
Dispersion correction	-0.027008378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.39352	29.57328	-0.82024
y	-25.10620	24.66784	-0.43836
z	5.72310	-4.84435	0.87876
μ [Debye]			3.25228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14114227	Eh
Final Single Point Energy	-1400.16815064
Nuclear Repulsion	2120.24573027	Eh
Dispersion correction	-0.027008378	Eh

Report data

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