indaziflam_CONF22_octanol

Title:	indaziflam_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371598
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20FN5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
indaziflam_CONF22_octanol
F	4.641775	0.429305	-2.203753
N	-0.171338	-0.414598	0.875362
N	1.656792	0.277184	-0.346368
N	1.758977	-1.599164	1.091533
N	3.674671	-0.921270	-0.130314
N	3.728916	-2.741647	1.249220
C	-1.363754	1.731637	1.393145
C	-1.062300	0.602700	0.382606
C	-2.754072	2.239435	0.978532
C	-2.435353	0.078273	0.045317
C	-3.399734	1.020443	0.384132
C	-0.293581	2.802833	1.459937
C	-2.783751	-1.129884	-0.531602
C	-4.735998	0.750243	0.141951
C	-4.128017	-1.417654	-0.775709
C	-5.088642	-0.466141	-0.433290
C	1.112339	-0.578200	0.529648
C	-4.532798	-2.738752	-1.361723
C	2.928004	0.042419	-0.620972
C	3.030113	-1.731712	0.729599
C	3.576815	1.035255	-1.550096
C	4.075340	2.241923	-0.787180
H	-1.462500	1.260231	2.378005
H	-0.604801	1.031354	-0.513456
H	-2.663779	3.028860	0.223393
H	-3.313673	2.664525	1.813585
H	0.669364	2.392435	1.768062
H	-0.558277	3.580468	2.178651
H	-0.154215	3.282767	0.488763
H	-0.528432	-1.057659	1.566792
H	-2.021233	-1.856881	-0.791407
H	-5.504244	1.469502	0.400627
H	-4.647925	-3.497367	-0.583922
H	-5.484619	-2.670525	-1.888457
H	-3.787838	-3.112931	-2.064449
H	2.849746	1.338560	-2.305967
H	4.528969	2.965569	-1.464854
H	4.811008	1.956817	-0.034554
H	3.245691	2.735004	-0.281794
H	4.694994	-2.868496	1.001987
H	3.300766	-3.374928	1.901956
H	-6.134931	-0.681947	-0.617479

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.388734
N2	H30	1.009514
N2	C17	1.339444
N2	C8	1.439277
N3	C19	1.321553
N3	C17	1.339968
N4	C17	1.332750
N4	C20	1.328289
N5	C19	1.314136
N5	C20	1.346002
N6	H40	1.005247
N6	H41	1.005197
N6	C20	1.333529
C7	C8	1.544850
C7	C9	1.537123
C7	H23	1.096323
C7	C12	1.515649
C8	H24	1.093607
C8	C10	1.507999
C9	H26	1.091407
C9	C11	1.502043
C9	H25	1.096166
C10	C13	1.383423
C10	C11	1.390148
C11	C14	1.384652
C12	H27	1.091160
C12	H29	1.092217
C12	H28	1.091481
C13	C15	1.396227
C13	H31	1.085107
C14	H32	1.083720
C14	C16	1.390989
C15	C18	1.500853
C15	C16	1.394786
C16	H42	1.084075
C18	H34	1.089985
C18	H35	1.090321
C18	H33	1.092577
C19	C21	1.506635
C21	C22	1.512156
C21	H36	1.091771
C22	H39	1.089432
C22	H37	1.090268
C22	H38	1.090385

Solvation input


CPCM Dielectric	-0.02812108Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.54507034	Eh
Nuclear Repulsion	1775.81047274	Eh
Electronic Energy	-2771.35554308	Eh
One Electron Energy	-4882.26294558	Eh
Two Electron Energy	2110.90740250	Eh
Potential Energy	-1986.76653188	Eh
Kinetic Energy	991.22146154	Eh
Virial Ratio	2.00436190
Dispersion correction	-0.018564006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.81172	15.73833	-1.07339
y	7.92214	-8.03800	-0.11586
z	5.06475	-3.83086	1.23390
μ [Debye]			4.16738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54507034	Eh
Final Single Point Energy	-995.56363435
CPCM Dielectric	-0.02812108	Eh
Nuclear Repulsion	1775.81047274	Eh
Dispersion correction	-0.018564006	Eh

Report data

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