ipconazole_RSR_CONF110_gas

Title:	ipconazole_RSR_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436603
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_CONF110_gas
Cl	5.072891	3.601117	-0.941940
O	-2.005867	-0.947451	1.616932
N	-0.809103	-2.858106	-0.328755
N	-0.568205	-3.303956	0.906796
N	0.966967	-4.099540	-0.511003
C	-1.900836	-0.678305	0.244650
C	-3.105137	0.210925	-0.181650
C	-0.667692	0.216518	-0.055172
C	-2.603337	1.671311	-0.068154
C	-1.144425	1.600039	0.372371
C	-4.432346	-0.003913	0.564449
C	-1.916588	-1.967795	-0.594729
C	0.651339	-0.178953	0.618109
C	-5.514939	0.878303	-0.059384
C	-4.932554	-1.445364	0.587284
C	1.767664	0.759361	0.251079
C	0.117088	-3.342762	-1.162166
C	2.457325	0.596756	-0.946689
C	2.130847	1.821283	1.072426
C	3.470896	1.462622	-1.322811
C	3.141761	2.699752	0.714296
C	0.507956	-4.042345	0.751320
C	3.806712	2.514969	-0.486276
H	-3.298474	-0.000625	-1.242286
H	-0.516220	0.224126	-1.143990
H	-3.196817	2.244799	0.645259
H	-2.695884	2.183489	-1.027155
H	-0.535211	2.401157	-0.045645
H	-1.075779	1.678562	1.460725
H	-4.284443	0.314570	1.601036
H	-1.871101	-1.714095	-1.654090
H	-2.841729	-2.518920	-0.428476
H	0.956494	-1.189181	0.343817
H	0.511211	-0.178099	1.701306
H	-1.457662	-1.715796	1.831669
H	-5.709091	0.584804	-1.094152
H	-6.454418	0.782423	0.486776
H	-5.250495	1.935591	-0.063260
H	-5.054663	-1.844369	-0.423717
H	-5.912841	-1.494331	1.064227
H	-4.272829	-2.104125	1.147773
H	0.131004	-3.125391	-2.219256
H	2.207643	-0.232867	-1.598199
H	1.616928	1.968811	2.014594
H	4.000874	1.317140	-2.253981
H	3.412636	3.518720	1.366314
H	0.972256	-4.555699	1.578321

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	1.729323
O2	H35	0.967985
O2	C6	1.402365
N3	C17	1.336898
N3	N4	1.335440
N3	C12	1.445655
N4	C22	1.314349
N5	C17	1.311114
N5	C22	1.344404
C6	C12	1.538697
C6	C7	1.556535
C6	C8	1.552819
C7	H24	1.098673
C7	C9	1.548358
C7	C11	1.537629
C8	H25	1.099330
C8	C13	1.532823
C8	C10	1.524532
C9	H27	1.091134
C9	H26	1.090901
C9	C10	1.525636
C10	H29	1.093340
C10	H28	1.089802
C11	C15	1.525946
C11	C14	1.529536
C11	H30	1.094449
C12	H31	1.090265
C12	H32	1.089617
C13	H33	1.090374
C13	H34	1.092224
C13	C16	1.503770
C14	H37	1.090919
C14	H38	1.089864
C14	H36	1.092969
C15	H41	1.087819
C15	H40	1.091254
C15	H39	1.093727
C16	C19	1.390752
C16	C18	1.391661
C17	H42	1.079297
C18	C20	1.385106
C18	H43	1.084011
C19	C21	1.386330
C19	H44	1.083309
C20	C23	1.385640
C20	H45	1.081258
C21	H46	1.081300
C21	C23	1.384802
C22	H47	1.078442

Total SCF energy

	Value	Units
Total Energy	-1400.14368135	Eh
Nuclear Repulsion	2112.68145890	Eh
Electronic Energy	-3512.82514024	Eh
One Electron Energy	-6109.34032527	Eh
Two Electron Energy	2596.51518502	Eh
Potential Energy	-2795.39611869	Eh
Kinetic Energy	1395.25243734	Eh
Virial Ratio	2.00350563
Dispersion correction	-0.026818460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.13756	44.03896	-1.09861
y	-6.36401	6.26005	-0.10396
z	3.26875	-3.81810	-0.54935
μ [Debye]			3.13325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14368135	Eh
Final Single Point Energy	-1400.17049981
Nuclear Repulsion	2112.6814589	Eh
Dispersion correction	-0.026818460	Eh

Report data

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