triaziflam_CONF261_water

Title:	triaziflam_CONF261_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371226
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_CONF261_water
F	3.790914	-2.384950	0.705724
O	-1.196114	0.733098	0.518243
N	-1.964812	-1.898063	0.018401
N	0.262523	-1.978546	0.629908
N	1.871869	-2.433533	-1.027199
N	-0.431292	-2.369594	-1.596672
N	1.161646	-2.854040	-3.156654
C	-2.417785	-1.190813	1.199879
C	-2.473625	0.311648	0.951998
C	2.583689	-1.930087	1.241425
C	-3.792218	-1.689454	1.610669
C	1.501223	-2.147969	0.202590
C	-0.674612	-2.071868	-0.321292
C	-1.011357	2.011071	0.120511
C	2.728795	-0.440010	1.504397
C	2.326634	-2.717756	2.511082
C	-1.969897	3.007830	0.226134
C	0.244169	2.295745	-0.423365
C	-1.675052	4.302151	-0.212984
C	0.545136	3.574118	-0.859283
C	-0.426666	4.573623	-0.751079
C	0.851151	-2.550162	-1.896041
C	-2.715404	5.376373	-0.093095
C	1.894508	3.889938	-1.432815
H	-1.711931	-1.391038	2.004710
H	-3.231787	0.535755	0.191836
H	-2.762162	0.823000	1.876763
H	-2.609509	-1.903445	-0.759791
H	-3.762706	-2.747911	1.865743
H	-4.520059	-1.552977	0.808505
H	-4.151826	-1.145166	2.483600
H	2.951668	0.104094	0.585208
H	3.533521	-0.257358	2.217470
H	1.809778	-0.033081	1.922668
H	3.161608	-2.591212	3.200764
H	2.207659	-3.781778	2.303280
H	1.426179	-2.367695	3.009430
H	0.979879	1.502388	-0.501244
H	-0.199744	5.577113	-1.093481
H	-3.006719	5.530561	0.947179
H	-2.354417	6.327463	-0.481858
H	-3.622142	5.114150	-0.640415
H	1.808930	4.415855	-2.384300
H	2.481389	2.987573	-1.599315
H	2.119965	-3.000242	-3.421513
H	0.440498	-2.959472	-3.848862
H	-2.947096	2.806275	0.647241
H	2.464690	4.536028	-0.762800

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	1.396878
O2	C14	1.351126
O2	C9	1.413435
N3	C13	1.345443
N3	H28	1.010567
N3	C8	1.449578
N4	C12	1.321243
N4	C13	1.338549
N5	C12	1.315791
N5	C22	1.345494
N6	C13	1.332081
N6	C22	1.329243
N7	H45	1.004938
N7	C22	1.333377
N7	H46	1.005148
C8	C9	1.523795
C8	H25	1.089070
C8	C11	1.518703
C9	H26	1.096759
C9	H27	1.095411
C10	C15	1.520046
C10	C12	1.516042
C10	C16	1.516090
C11	H29	1.089158
C11	H31	1.089760
C11	H30	1.091717
C14	C18	1.397564
C14	C17	1.386897
C15	H32	1.091160
C15	H33	1.090605
C15	H34	1.088639
C16	H35	1.090347
C16	H37	1.087066
C16	H36	1.090633
C17	H47	1.082993
C17	C19	1.398222
C18	H38	1.084781
C18	C20	1.383779
C19	C23	1.500220
C19	C21	1.386258
C20	C24	1.499829
C20	C21	1.398255
C21	H39	1.084308
C23	H40	1.091242
C23	H41	1.089046
C23	H42	1.091098
C24	H48	1.091540
C24	H44	1.089226
C24	H43	1.090521

Solvation input


CPCM Dielectric	-0.04107645Eh
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	-1111.28547194	Eh
Nuclear Repulsion	2139.55504182	Eh
Electronic Energy	-3250.84051376	Eh
One Electron Energy	-5766.97048038	Eh
Two Electron Energy	2516.12996661	Eh
Potential Energy	-2217.73985761	Eh
Kinetic Energy	1106.45438567	Eh
Virial Ratio	2.00436628
Dispersion correction	-0.022425111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.56831	10.29100	-2.27731
y	17.86259	-17.10059	0.76200
z	7.27334	-7.41673	-0.14338
μ [Debye]			6.11478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28547194	Eh
Final Single Point Energy	-1111.30789705
CPCM Dielectric	-0.04107645	Eh
Nuclear Repulsion	2139.55504182	Eh
Dispersion correction	-0.022425111	Eh

Report data

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