ipconazole_RRS_CONF27_gas

Title:	ipconazole_RRS_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208346
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRS_CONF27_gas
Cl	4.970199	1.291175	1.784496
O	-0.848307	0.090764	1.168213
N	-0.562720	-2.047016	-0.750210
N	-0.163240	-2.398771	-1.976760
N	1.182172	-3.309034	-0.433064
C	-1.653725	0.110017	0.017994
C	-3.069691	0.648066	0.354625
C	-1.211307	1.167156	-1.018859
C	-3.639845	1.048654	-1.019999
C	-2.426175	1.304052	-1.933364
C	-4.030755	-0.211379	1.184282
C	-1.795467	-1.319088	-0.542065
C	0.109003	0.998103	-1.770403
C	-3.453378	-0.642474	2.530296
C	-5.334560	0.552545	1.416162
C	1.333258	1.072324	-0.892673
C	0.248232	-2.606222	0.159933
C	2.232647	0.014291	-0.814331
C	1.602061	2.210898	-0.131413
C	3.350188	0.069145	0.005969
C	2.715867	2.287090	0.687234
C	0.885829	-3.150471	-1.738334
C	3.585075	1.208176	0.755552
H	-2.886286	1.562042	0.934502
H	-1.137578	2.096874	-0.439317
H	-4.277212	1.928694	-0.940768
H	-4.272304	0.251607	-1.420402
H	-2.377662	0.575748	-2.747128
H	-2.455976	2.285976	-2.406819
H	-4.287927	-1.111401	0.611284
H	-2.317630	-1.328753	-1.497091
H	-2.395147	-1.907287	0.152583
H	0.161467	1.805460	-2.508677
H	0.112181	0.070002	-2.344126
H	0.069717	0.244455	0.921130
H	-2.579685	-1.284134	2.435898
H	-3.149082	0.224311	3.119353
H	-4.202906	-1.188133	3.105783
H	-5.841440	0.808400	0.485743
H	-5.149349	1.481142	1.961391
H	-6.029965	-0.041365	2.010701
H	0.117124	-2.481192	1.222924
H	2.067401	-0.872937	-1.409698
H	0.932085	3.061328	-0.176384
H	4.026154	-0.772894	0.059092
H	2.908028	3.178002	1.268976
H	1.452646	-3.603879	-2.536668

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	1.727479
O2	C6	1.404305
O2	H35	0.963036
N3	C12	1.446675
N3	C17	1.341162
N3	N4	1.337064
N4	C22	1.312420
N5	C22	1.347847
N5	C17	1.310662
C6	C7	1.551701
C6	C8	1.545426
C6	C12	1.541460
C7	C9	1.541148
C7	C11	1.533173
C7	H24	1.097837
C8	C13	1.528599
C8	C10	1.526750
C8	H25	1.098035
C9	C10	1.540279
C9	H27	1.093440
C9	H26	1.089488
C10	H28	1.093157
C10	H29	1.090515
C11	C15	1.528809
C11	C14	1.526748
C11	H30	1.097499
C12	H32	1.090014
C12	H31	1.088495
C13	C16	1.508217
C13	H33	1.095275
C13	H34	1.091119
C14	H37	1.091284
C14	H38	1.091202
C14	H36	1.088108
C15	H40	1.092644
C15	H41	1.090777
C15	H39	1.089986
C16	C19	1.395752
C16	C18	1.390853
C17	H42	1.078319
C18	C20	1.387371
C18	H43	1.081176
C19	C21	1.384396
C19	H44	1.083569
C20	C23	1.383632
C20	H45	1.081102
C21	C23	1.387172
C21	H46	1.081237
C22	H47	1.078980

Total SCF energy

	Value	Units
Total Energy	-1400.13919660	Eh
Nuclear Repulsion	2184.24179579	Eh
Electronic Energy	-3584.38099240	Eh
One Electron Energy	-6252.27963517	Eh
Two Electron Energy	2667.89864278	Eh
Potential Energy	-2795.37837442	Eh
Kinetic Energy	1395.23917782	Eh
Virial Ratio	2.00351196
Dispersion correction	-0.029250438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.65536	44.29942	-1.35595
y	2.84814	-2.01483	0.83331
z	-2.81231	2.41116	-0.40115
μ [Debye]			4.17190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1391966	Eh
Final Single Point Energy	-1400.16844704
Nuclear Repulsion	2184.24179579	Eh
Dispersion correction	-0.029250438	Eh

Report data

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