triaziflam_CONF351_octanol

Title:	triaziflam_CONF351_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371284
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_CONF351_octanol
F	4.043909	-2.031668	0.900349
O	-1.861934	1.439053	0.465701
N	-1.376842	-1.984045	-0.686709
N	0.659564	-2.102800	0.367614
N	2.300533	-3.548736	-0.492629
N	0.185089	-3.405604	-1.550216
N	1.818954	-4.784291	-2.352702
C	-1.872560	-0.924707	0.168572
C	-1.432336	0.417145	-0.410891
C	2.800744	-2.284490	1.500657
C	-3.382341	-1.039769	0.291975
C	1.852571	-2.662419	0.373450
C	-0.146546	-2.510627	-0.624343
C	-1.651776	2.728601	0.123002
C	2.386069	-1.034289	2.245407
C	2.973730	-3.469550	2.432568
C	-1.018619	3.132482	-1.044131
C	-2.119203	3.682505	1.031749
C	-0.855939	4.495180	-1.313046
C	-1.959121	5.033450	0.776351
C	-1.325147	5.430610	-0.405036
C	1.419287	-3.891229	-1.446046
C	-0.178130	4.921214	-2.582287
C	-2.454836	6.065260	1.746009
H	-1.419713	-1.047723	1.153701
H	-0.341572	0.436279	-0.514645
H	-1.869978	0.545244	-1.408661
H	-1.942204	-2.256549	-1.477423
H	-3.661505	-2.008641	0.706716
H	-3.871335	-0.931851	-0.679204
H	-3.781540	-0.272067	0.952899
H	2.266176	-0.180664	1.578109
H	3.140141	-0.784694	2.993053
H	1.442150	-1.186680	2.765538
H	3.673701	-3.227198	3.233714
H	3.346484	-4.343023	1.897631
H	2.021622	-3.736859	2.892102
H	-2.610698	3.350754	1.939412
H	-1.199007	6.487677	-0.612719
H	0.831989	4.513341	-2.651470
H	-0.722843	4.570415	-3.460900
H	-0.102755	6.005850	-2.652187
H	-1.637066	6.688461	2.112561
H	-2.937129	5.609901	2.610226
H	2.739885	-5.183735	-2.299219
H	1.196139	-5.087109	-3.081476
H	-0.643457	2.411849	-1.760105
H	-3.177551	6.735336	1.276965

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	1.403477
O2	C14	1.350756
O2	C9	1.413246
N3	C8	1.448944
N3	H28	1.009515
N3	C13	1.339704
N4	C13	1.341684
N4	C12	1.317753
N5	C12	1.317695
N5	C22	1.342721
N6	C13	1.329739
N6	C22	1.330386
N7	C22	1.333911
N7	H45	1.005251
N7	H46	1.005340
C8	C11	1.519179
C8	H25	1.091184
C8	C9	1.526480
C9	H27	1.097035
C9	H26	1.095855
C10	C15	1.513146
C10	C16	1.517481
C10	C12	1.520677
C11	H31	1.088828
C11	H29	1.090255
C11	H30	1.092680
C14	C17	1.387879
C14	C18	1.397942
C15	H33	1.090824
C15	H32	1.090109
C15	H34	1.088459
C16	H35	1.091114
C16	H36	1.089981
C16	H37	1.090475
C17	H47	1.082902
C17	C19	1.398473
C18	H38	1.084195
C18	C20	1.384163
C19	C21	1.385521
C19	C23	1.500634
C20	C21	1.398333
C20	C24	1.500201
C21	H39	1.084636
C23	H42	1.089497
C23	H40	1.091553
C23	H41	1.091665
C24	H43	1.091553
C24	H48	1.091477
C24	H44	1.089417

Solvation input


CPCM Dielectric	-0.03233485Eh
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	-1111.29737706	Eh
Nuclear Repulsion	2041.63211096	Eh
Electronic Energy	-3152.92948802	Eh
One Electron Energy	-5570.26311161	Eh
Two Electron Energy	2417.33362359	Eh
Potential Energy	-2217.73264369	Eh
Kinetic Energy	1106.43526663	Eh
Virial Ratio	2.00439439
Dispersion correction	-0.020164723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.72141	11.44813	-1.27328
y	18.04397	-18.60174	-0.55777
z	4.41933	-5.26113	-0.84180
μ [Debye]			4.13071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29737706	Eh
Final Single Point Energy	-1111.31754179
CPCM Dielectric	-0.03233485	Eh
Nuclear Repulsion	2041.63211096	Eh
Dispersion correction	-0.020164723	Eh

Report data

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