ipconazole_RSR_CONF151_gas

Title:	ipconazole_RSR_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208265
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_RSR_CONF151_gas
Cl	5.400977	2.939923	-1.032268
O	-2.444713	0.185188	2.009419
N	-0.932391	-2.654488	0.177722
N	0.392532	-2.642492	-0.000385
N	-0.579167	-3.982027	-1.510284
C	-1.868364	-0.410333	0.866609
C	-2.854251	-0.205847	-0.303069
C	-0.617364	0.357015	0.397984
C	-2.478102	1.178090	-0.895776
C	-1.197286	1.636032	-0.189782
C	-4.359941	-0.298592	-0.006841
C	-1.566480	-1.882946	1.218589
C	0.463104	0.569037	1.457870
C	-5.135707	-0.205540	-1.321387
C	-4.807765	-1.549801	0.742485
C	1.708054	1.170155	0.867613
C	-1.493825	-3.462206	-0.732815
C	1.970014	2.532171	0.951818
C	2.613464	0.364811	0.182110
C	3.100984	3.085632	0.370479
C	3.748599	0.900172	-0.402889
C	0.557509	-3.448507	-1.022027
C	3.985388	2.262633	-0.305374
H	-2.617239	-0.970135	-1.053500
H	-0.169181	-0.217412	-0.418547
H	-3.283641	1.898929	-0.745265
H	-2.326289	1.104527	-1.973150
H	-0.497467	2.135078	-0.859919
H	-1.433690	2.342210	0.610242
H	-4.627895	0.565473	0.609225
H	-2.485379	-2.394373	1.496802
H	-0.906984	-1.926503	2.088319
H	0.724807	-0.385912	1.922129
H	0.093724	1.227531	2.251264
H	-1.782340	0.252640	2.702744
H	-4.899572	0.696018	-1.886676
H	-4.915570	-1.061552	-1.964377
H	-6.211435	-0.201770	-1.140025
H	-4.516229	-2.464818	0.219287
H	-5.895934	-1.569859	0.821472
H	-4.416608	-1.586719	1.757377
H	-2.556625	-3.642995	-0.783630
H	1.280972	3.179943	1.480557
H	2.422442	-0.699267	0.106666
H	3.292621	4.147151	0.444729
H	4.446482	0.263574	-0.929079
H	1.534348	-3.662991	-1.425611

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	1.729448
O2	C6	1.411679
O2	H35	0.961243
N3	C12	1.442481
N3	C17	1.340408
N3	N4	1.336895
N4	C22	1.311728
N5	C22	1.347246
N5	C17	1.308156
C6	C12	1.543895
C6	C7	1.543352
C6	C8	1.540595
C7	C9	1.551796
C7	C11	1.537353
C7	H24	1.097022
C8	C13	1.528307
C8	C10	1.522387
C8	H25	1.094330
C9	C10	1.532523
C9	H26	1.091401
C9	H27	1.090501
C10	H29	1.092983
C10	H28	1.089898
C11	C14	1.529216
C11	C15	1.525634
C11	H30	1.094507
C12	H32	1.092366
C12	H31	1.087812
C13	C16	1.503212
C13	H34	1.095231
C13	H33	1.093596
C14	H37	1.093002
C14	H38	1.090916
C14	H36	1.090008
C15	H39	1.093611
C15	H40	1.091216
C15	H41	1.088289
C16	C19	1.392214
C16	C18	1.389533
C17	H42	1.079264
C18	C20	1.386855
C18	H43	1.083491
C19	C21	1.384690
C19	H44	1.083717
C20	C23	1.384296
C20	H45	1.081231
C21	C23	1.386318
C21	H46	1.081283
C22	H47	1.078470

Total SCF energy

	Value	Units
Total Energy	-1400.14132669	Eh
Nuclear Repulsion	2120.99560610	Eh
Electronic Energy	-3521.13693279	Eh
One Electron Energy	-6125.92209733	Eh
Two Electron Energy	2604.78516454	Eh
Potential Energy	-2795.40108926	Eh
Kinetic Energy	1395.25976257	Eh
Virial Ratio	2.00349868
Dispersion correction	-0.027436030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.43835	43.34892	-1.08943
y	-7.12220	7.25180	0.12960
z	4.35728	-3.46450	0.89278
μ [Debye]			3.59527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14132669	Eh
Final Single Point Energy	-1400.16876272
Nuclear Repulsion	2120.9956061	Eh
Dispersion correction	-0.027436030	Eh

Report data

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