triaziflam_CONF268_octanol

Title:	triaziflam_CONF268_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371304
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_CONF268_octanol
F	3.980302	-2.448950	1.043258
O	-2.867888	1.164649	-0.634195
N	-1.523708	-1.281245	-0.366217
N	0.544826	-1.707423	0.537086
N	2.206414	-2.653906	-0.834836
N	0.053509	-2.208943	-1.723476
N	1.702148	-3.121718	-3.012301
C	-2.023497	-0.632003	0.828218
C	-3.168657	0.299146	0.441009
C	2.684024	-2.219127	1.507691
C	-2.515635	-1.622115	1.876108
C	1.758823	-2.178401	0.305691
C	-0.278116	-1.743121	-0.519048
C	-2.044910	2.224597	-0.459269
C	2.693951	-0.905686	2.266427
C	2.293639	-3.390787	2.394470
C	-1.716832	2.920287	-1.625622
C	-1.553787	2.652100	0.765540
C	-0.900286	4.036861	-1.573362
C	-0.723938	3.775082	0.828487
C	-0.405073	4.456362	-0.335827
C	1.302014	-2.645655	-1.831564
C	-0.548011	4.790681	-2.821612
C	-0.178574	4.214789	2.155545
H	-1.205988	-0.052174	1.260786
H	-4.017749	-0.294442	0.093176
H	-3.507189	0.850287	1.323594
H	-2.124124	-1.348384	-1.172984
H	-3.328936	-2.238351	1.488624
H	-2.878378	-1.099740	2.762700
H	-1.708705	-2.282633	2.190419
H	2.975360	-0.071727	1.622496
H	3.404938	-0.957539	3.091388
H	1.712612	-0.692501	2.683036
H	2.331012	-4.332775	1.845042
H	1.280821	-3.262487	2.773621
H	2.966502	-3.464641	3.250009
H	-1.798502	2.136689	1.685884
H	0.239252	5.327573	-0.286303
H	-1.020310	4.357063	-3.702444
H	-0.861993	5.833973	-2.756571
H	0.530273	4.794242	-2.991237
H	0.337429	5.171364	2.080459
H	0.533863	3.486185	2.548786
H	2.655941	-3.411775	-3.141270
H	1.087321	-3.095480	-3.807049
H	-2.113642	2.575620	-2.573950
H	-0.969642	4.318638	2.899882

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	1.396013
O2	C9	1.412665
O2	C14	1.353286
N3	C13	1.337231
N3	H28	1.007909
N3	C8	1.448440
N4	C13	1.339376
N4	C12	1.322555
N5	C22	1.345910
N5	C12	1.314247
N6	C13	1.333271
N6	C22	1.327089
N7	H45	1.005230
N7	C22	1.334497
N7	H46	1.005149
C8	H25	1.091622
C8	C9	1.525897
C8	C11	1.523350
C9	H26	1.092837
C9	H27	1.094220
C10	C16	1.520383
C10	C12	1.517386
C10	C15	1.516874
C11	H30	1.091102
C11	H31	1.089133
C11	H29	1.091489
C14	C18	1.387126
C14	C17	1.397140
C15	H34	1.087215
C15	H33	1.090299
C15	H32	1.090562
C16	H35	1.091150
C16	H36	1.089044
C16	H37	1.090938
C17	C19	1.384275
C17	H47	1.084241
C18	H38	1.082851
C18	C20	1.397748
C19	C21	1.397394
C19	C23	1.500157
C20	C21	1.386162
C20	C24	1.500616
C21	H39	1.084719
C23	H40	1.089475
C23	H41	1.091455
C23	H42	1.091550
C24	H43	1.089464
C24	H44	1.092277
C24	H48	1.091151

Solvation input


CPCM Dielectric	-0.03425810Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1111.29587755	Eh
Nuclear Repulsion	2111.17641879	Eh
Electronic Energy	-3222.47229634	Eh
One Electron Energy	-5709.51263900	Eh
Two Electron Energy	2487.04034265	Eh
Potential Energy	-2217.73618671	Eh
Kinetic Energy	1106.44030916	Eh
Virial Ratio	2.00438846
Dispersion correction	-0.021610487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.98724	7.56414	-1.42309
y	13.76099	-13.59902	0.16197
z	11.49144	-11.16831	0.32312
μ [Debye]			3.73207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29587755	Eh
Final Single Point Energy	-1111.31748804
CPCM Dielectric	-0.0342581	Eh
Nuclear Repulsion	2111.17641879	Eh
Dispersion correction	-0.021610487	Eh

Report data

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