ipconazole_RSR_CONF13_gas

Title:	ipconazole_RSR_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436600
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_CONF13_gas
Cl	5.122930	0.398627	0.903245
O	-1.389107	-0.335997	1.285797
N	0.042819	-1.891595	-0.777259
N	0.820682	-1.856582	0.309825
N	2.061756	-2.223632	-1.513325
C	-1.853705	-0.432146	-0.028551
C	-3.413642	-0.489112	-0.045924
C	-1.445554	0.772767	-0.948489
C	-3.798063	0.253199	-1.329870
C	-2.759856	1.356748	-1.485437
C	-4.120958	-0.005567	1.232894
C	-1.388953	-1.762363	-0.655219
C	-0.594927	1.861042	-0.288190
C	-4.022424	1.487905	1.521283
C	-5.588512	-0.430493	1.204098
C	0.829615	1.492216	0.018480
C	0.803260	-2.110706	-1.856526
C	1.730688	1.230859	-1.009464
C	1.298587	1.433448	1.326619
C	3.050867	0.904670	-0.750080
C	2.617778	1.114699	1.607623
C	2.022750	-2.054378	-0.178322
C	3.485978	0.846292	0.563632
H	-3.712499	-1.540565	-0.139941
H	-0.873090	0.384570	-1.799195
H	-4.819743	0.636674	-1.310697
H	-3.750017	-0.428367	-2.184347
H	-2.663070	1.700974	-2.516700
H	-3.045967	2.229419	-0.894596
H	-3.648279	-0.531039	2.065912
H	-1.810748	-1.876470	-1.655085
H	-1.753317	-2.592488	-0.045739
H	-1.087340	2.211041	0.620024
H	-0.586319	2.717057	-0.970943
H	-0.483737	-0.679104	1.333407
H	-4.493796	1.714523	2.478973
H	-2.990592	1.828546	1.584657
H	-4.537261	2.086477	0.766688
H	-6.142161	0.060318	0.400839
H	-6.085079	-0.170921	2.140128
H	-5.694665	-1.508035	1.066154
H	0.400154	-2.189541	-2.854784
H	1.401521	1.280228	-2.040946
H	0.620861	1.639318	2.145872
H	3.730744	0.684158	-1.560937
H	2.964681	1.070049	2.630860
H	2.897379	-2.076443	0.451972

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	1.730709
O2	C6	1.397357
O2	H35	0.969373
N3	C12	1.442763
N3	N4	1.337179
N3	C17	1.338319
N4	C22	1.312394
N5	C17	1.309332
N5	C22	1.346255
C6	C12	1.542136
C6	C7	1.561073
C6	C8	1.569933
C7	C11	1.539314
C7	H24	1.097136
C7	C9	1.532097
C8	C10	1.535167
C8	H25	1.096409
C8	C13	1.530981
C9	C10	1.523120
C9	H26	1.091444
C9	H27	1.094062
C10	H29	1.092020
C10	H28	1.091496
C11	C14	1.524249
C11	C15	1.528105
C11	H30	1.092458
C12	H31	1.091175
C12	H32	1.092399
C13	C16	1.503130
C13	H34	1.094983
C13	H33	1.090790
C14	H36	1.091200
C14	H37	1.088453
C14	H38	1.092135
C15	H40	1.090921
C15	H41	1.091510
C15	H39	1.092084
C16	C19	1.390905
C16	C18	1.391729
C17	H42	1.079457
C18	H43	1.083856
C18	C20	1.384396
C19	C21	1.385940
C19	H44	1.082991
C20	C23	1.385124
C20	H45	1.080901
C21	C23	1.384099
C21	H46	1.081365
C22	H47	1.078301

Total SCF energy

	Value	Units
Total Energy	-1400.13933853	Eh
Nuclear Repulsion	2226.08204458	Eh
Electronic Energy	-3626.22138311	Eh
One Electron Energy	-6336.58417628	Eh
Two Electron Energy	2710.36279316	Eh
Potential Energy	-2795.40138578	Eh
Kinetic Energy	1395.26204725	Eh
Virial Ratio	2.00349561
Dispersion correction	-0.031233316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.93050	48.39061	-1.53989
y	5.82497	-5.77961	0.04536
z	-2.19442	1.43813	-0.75629
μ [Debye]			4.36220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13933853	Eh
Final Single Point Energy	-1400.17057185
Nuclear Repulsion	2226.08204458	Eh
Dispersion correction	-0.031233316	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License