triaziflam_CONF96_water

Title:	triaziflam_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371190
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H24FN5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
triaziflam_CONF96_water
F	3.569482	-2.286599	2.162459
O	-2.720865	1.319114	0.740380
N	-1.449451	-1.153999	-0.539168
N	0.332901	-1.700739	0.803704
N	2.498728	-1.690393	-0.117427
N	0.626975	-1.163650	-1.482249
N	2.745169	-1.186738	-2.330933
C	-2.396740	-1.109315	0.559698
C	-2.277524	0.151152	1.413350
C	2.174213	-2.281386	2.223820
C	-3.799617	-1.292743	0.004310
C	1.645139	-1.855449	0.868155
C	-0.129205	-1.335661	-0.398047
C	-1.907206	1.977192	-0.127678
C	1.770069	-1.295985	3.304062
C	1.723144	-3.697073	2.534033
C	-0.520807	1.965835	-0.070841
C	-2.559027	2.743669	-1.094995
C	0.220247	2.711958	-0.989180
C	-1.834126	3.497090	-2.004941
C	-0.439590	3.468609	-1.947430
C	1.928335	-1.345672	-1.289019
C	1.719003	2.682335	-0.925773
C	-2.531888	4.330243	-3.038891
H	-2.177923	-1.941705	1.231230
H	-2.937378	0.043268	2.275252
H	-1.264001	0.262745	1.803197
H	-1.747655	-0.761556	-1.419947
H	-4.050727	-0.527252	-0.730896
H	-4.535334	-1.240471	0.805672
H	-3.900834	-2.264221	-0.477362
H	2.208347	-1.587179	4.259147
H	0.689303	-1.276113	3.422876
H	2.102803	-0.285144	3.064745
H	2.042299	-4.392583	1.757968
H	0.639623	-3.747395	2.607443
H	2.140234	-4.026201	3.485778
H	-3.642543	2.744508	-1.128271
H	0.136214	4.046116	-2.662195
H	2.164593	3.289045	-1.712880
H	2.083694	3.058843	0.031215
H	2.100562	1.665369	-1.032582
H	-2.332263	5.392548	-2.888304
H	-3.611351	4.188905	-3.007797
H	3.737292	-1.299195	-2.218141
H	2.383832	-0.905276	-3.225886
H	0.008950	1.385655	0.674555
H	-2.190717	4.083764	-4.045112

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	C10	1.396627
O2	C14	1.359644
O2	C9	1.419005
N3	C8	1.451503
N3	H28	1.009311
N3	C13	1.340136
N4	C12	1.322897
N4	C13	1.338293
N5	C22	1.347890
N5	C12	1.314241
N6	C22	1.328160
N6	C13	1.333000
N7	H45	1.004827
N7	H46	1.005349
N7	C22	1.333440
C8	C9	1.526994
C8	H25	1.091654
C8	C11	1.519923
C9	H27	1.091633
C9	H26	1.090835
C10	C16	1.517849
C10	C12	1.516301
C10	C15	1.516994
C11	H29	1.090670
C11	H31	1.089047
C11	H30	1.089125
C14	C17	1.387610
C14	C18	1.395729
C15	H34	1.090772
C15	H33	1.087459
C15	H32	1.090444
C16	H37	1.090004
C16	H36	1.087170
C16	H35	1.089895
C17	H47	1.082990
C17	C19	1.396140
C18	H38	1.084027
C18	C20	1.386047
C19	C23	1.500389
C19	C21	1.387858
C20	C21	1.396012
C20	C24	1.500023
C21	H39	1.084414
C23	H41	1.091139
C23	H40	1.089121
C23	H42	1.091428
C24	H43	1.091338
C24	H44	1.089121
C24	H48	1.090702

Solvation input


CPCM Dielectric	-0.03701949Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1111.28302199	Eh
Nuclear Repulsion	2190.05268048	Eh
Electronic Energy	-3301.33570247	Eh
One Electron Energy	-5867.07789787	Eh
Two Electron Energy	2565.74219541	Eh
Potential Energy	-2217.73429808	Eh
Kinetic Energy	1106.45127609	Eh
Virial Ratio	2.00436689
Dispersion correction	-0.025622452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.28114	11.44081	-0.84033
y	7.71206	-7.75496	-0.04290
z	-0.59289	-0.04315	-0.63604
μ [Debye]			2.68101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28302199	Eh
Final Single Point Energy	-1111.30864444
CPCM Dielectric	-0.03701949	Eh
Nuclear Repulsion	2190.05268048	Eh
Dispersion correction	-0.025622452	Eh

Report data

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