ipconazole_RRS_CONF4_gas

Title:	ipconazole_RRS_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208340
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_CONF4_gas
Cl	5.170494	3.654002	0.163755
O	-1.656716	-1.407748	1.696608
N	-1.197896	-2.652312	-0.842608
N	-0.580995	-2.710468	-2.028246
N	0.100702	-4.391794	-0.714017
C	-1.815227	-0.634260	0.531384
C	-2.920756	0.453025	0.625159
C	-0.580688	0.246057	0.242195
C	-2.569944	1.424383	-0.517731
C	-1.070805	1.226211	-0.818951
C	-4.391494	0.022988	0.640415
C	-2.180846	-1.629573	-0.572222
C	0.752838	-0.432411	-0.067064
C	-4.732623	-0.927498	1.785808
C	-5.293579	1.254252	0.721389
C	1.881803	0.559485	-0.016850
C	-0.782865	-3.668217	-0.072409
C	2.457172	0.926322	1.196170
C	2.355233	1.170561	-1.173105
C	3.466187	1.873088	1.262593
C	3.362516	2.122067	-1.128322
C	0.189740	-3.764013	-1.903224
C	3.912084	2.469872	0.094174
H	-2.736807	0.975008	1.577184
H	-0.433120	0.823316	1.168858
H	-2.794389	2.454023	-0.241001
H	-3.176897	1.210296	-1.401592
H	-0.922235	0.803086	-1.816108
H	-0.511468	2.160848	-0.795766
H	-4.618651	-0.480182	-0.307684
H	-2.350927	-1.117607	-1.517229
H	-3.116499	-2.123073	-0.303188
H	0.723477	-0.894992	-1.053768
H	0.934941	-1.233312	0.654350
H	-1.434206	-0.824581	2.427816
H	-5.796549	-1.168603	1.774271
H	-4.181285	-1.864548	1.746241
H	-4.516276	-0.465031	2.751698
H	-5.162158	1.925017	-0.127358
H	-5.093046	1.825927	1.630934
H	-6.344412	0.962955	0.745086
H	-1.142571	-3.835744	0.929314
H	2.118059	0.456191	2.112180
H	1.932723	0.896871	-2.132408
H	3.906789	2.141324	2.212913
H	3.719479	2.585938	-2.037490
H	0.835955	-4.093339	-2.701712

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	1.729335
O2	C6	1.407536
O2	H35	0.961384
N3	C12	1.444055
N3	C17	1.340716
N3	N4	1.337792
N4	C22	1.311343
N5	C22	1.347683
N5	C17	1.309929
C6	C7	1.553440
C6	C8	1.543592
C6	C12	1.530448
C7	C9	1.540391
C7	C11	1.532395
C7	H24	1.101206
C8	C13	1.527826
C8	C10	1.525434
C8	H25	1.101684
C9	C10	1.541890
C9	H27	1.093360
C9	H26	1.089547
C10	H28	1.093357
C10	H29	1.089469
C11	C15	1.528504
C11	C14	1.526996
C11	H30	1.097120
C12	H32	1.091498
C12	H31	1.088152
C13	C16	1.503643
C13	H34	1.093180
C13	H33	1.090150
C14	H38	1.092532
C14	H36	1.090964
C14	H37	1.087935
C15	H40	1.092839
C15	H41	1.090718
C15	H39	1.089756
C16	C18	1.391775
C16	C19	1.390854
C17	H42	1.077452
C18	C20	1.385240
C18	H43	1.084018
C19	C21	1.386358
C19	H44	1.083367
C20	C23	1.385705
C20	H45	1.081290
C21	C23	1.384735
C21	H46	1.081289
C22	H47	1.078718

Total SCF energy

	Value	Units
Total Energy	-1400.13994175	Eh
Nuclear Repulsion	2108.25509542	Eh
Electronic Energy	-3508.39503717	Eh
One Electron Energy	-6100.40268510	Eh
Two Electron Energy	2592.00764793	Eh
Potential Energy	-2795.39120136	Eh
Kinetic Energy	1395.25125961	Eh
Virial Ratio	2.00350380
Dispersion correction	-0.026955536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.47259	42.96286	-1.50973
y	-4.17337	5.04386	0.87049
z	4.87844	-4.28832	0.59011
μ [Debye]			4.67667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13994175	Eh
Final Single Point Energy	-1400.16689729
Nuclear Repulsion	2108.25509542	Eh
Dispersion correction	-0.026955536	Eh

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