ipconazole_RSR_CONF64_gas

Title:	ipconazole_RSR_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208234
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_CONF64_gas
Cl	5.470046	0.823484	-0.166074
O	-1.172993	0.472384	1.246315
N	-0.301484	-2.017126	-0.085212
N	-0.247394	-2.166493	1.240927
N	-0.375203	-4.165018	0.248520
C	-1.357083	0.255009	-0.127706
C	-2.811874	-0.166390	-0.468897
C	-1.226898	1.625947	-0.852833
C	-3.573234	1.147865	-0.312411
C	-2.663558	2.187464	-0.961724
C	-3.455855	-1.375599	0.236955
C	-0.287618	-0.700419	-0.686271
C	-0.273854	2.631367	-0.196554
C	-3.923439	-1.114739	1.667658
C	-4.632371	-1.887420	-0.595111
C	1.167898	2.208398	-0.166660
C	-0.377299	-3.220366	-0.661374
C	1.938192	2.253593	-1.325912
C	1.767870	1.736119	0.996619
C	3.257748	1.831134	-1.337580
C	3.087780	1.312494	1.005611
C	-0.299870	-3.470539	1.396150
C	3.825542	1.357209	-0.165880
H	-2.799547	-0.404905	-1.543549
H	-0.853434	1.431472	-1.865077
H	-3.703642	1.375452	0.746592
H	-4.566895	1.119431	-0.761417
H	-2.932160	2.337063	-2.008919
H	-2.750775	3.161545	-0.477602
H	-2.731858	-2.192114	0.274585
H	0.706156	-0.273920	-0.545146
H	-0.439017	-0.838861	-1.757134
H	-0.622056	2.856157	0.812146
H	-0.352739	3.564739	-0.762858
H	-0.930054	-0.367854	1.664483
H	-4.762287	-0.416630	1.694585
H	-4.268959	-2.045992	2.119586
H	-3.140566	-0.708761	2.303900
H	-5.415676	-1.132945	-0.692878
H	-5.084523	-2.765341	-0.131315
H	-4.320962	-2.172981	-1.601631
H	-0.430309	-3.359981	-1.730075
H	1.501723	2.629964	-2.244159
H	1.189902	1.684888	1.909340
H	3.841532	1.875391	-2.246683
H	3.537638	0.945510	1.917835
H	-0.277329	-3.929160	2.371793

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	1.728946
O2	C6	1.403237
O2	H35	0.969476
N3	C12	1.447474
N3	C17	1.336225
N3	N4	1.335620
N4	C22	1.314300
N5	C22	1.343514
N5	C17	1.311594
C6	C8	1.556351
C6	C7	1.552548
C6	C12	1.539023
C7	C11	1.541144
C7	C9	1.526900
C7	H24	1.100872
C8	C10	1.546335
C8	C13	1.532927
C8	H25	1.096327
C9	C10	1.526396
C9	H26	1.091004
C9	H27	1.090769
C10	H28	1.091396
C10	H29	1.091245
C11	C15	1.529210
C11	C14	1.527610
C11	H30	1.091918
C12	H31	1.090598
C12	H32	1.090337
C13	C16	1.502812
C13	H34	1.094580
C13	H33	1.090528
C14	H36	1.091672
C14	H37	1.091263
C14	H38	1.087434
C15	H39	1.091951
C15	H41	1.091606
C15	H40	1.091006
C16	C18	1.392573
C16	C19	1.391485
C17	H42	1.079085
C18	C20	1.385581
C18	H43	1.084130
C19	C21	1.386254
C19	H44	1.081541
C20	C23	1.385596
C20	H45	1.081310
C21	C23	1.385165
C21	H46	1.081296
C22	H47	1.078295

Total SCF energy

	Value	Units
Total Energy	-1400.14233111	Eh
Nuclear Repulsion	2172.12595282	Eh
Electronic Energy	-3572.26828393	Eh
One Electron Energy	-6228.45571217	Eh
Two Electron Energy	2656.18742824	Eh
Potential Energy	-2795.39623552	Eh
Kinetic Energy	1395.25390440	Eh
Virial Ratio	2.00350361
Dispersion correction	-0.028405981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.78416	43.98636	-0.79780
y	0.97893	-0.48597	0.49296
z	-2.17510	1.29737	-0.87773
μ [Debye]			3.26491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14233111	Eh
Final Single Point Energy	-1400.1707371
Nuclear Repulsion	2172.12595282	Eh
Dispersion correction	-0.028405981	Eh

Report data

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