triafamone_CONF1_gas

Title:	triafamone_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429120
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
triafamone_CONF1_gas
S	0.374411	1.499621	-0.476688
F	3.571062	1.192906	0.057687
F	0.597518	3.983569	-1.103424
F	0.944484	3.563353	1.011236
O	-1.035272	1.714894	-0.245361
O	0.899812	0.987201	-1.720054
O	0.106257	-3.243033	1.614353
O	-2.331252	-0.906619	-2.697542
O	-3.888252	-0.238850	1.462983
N	0.980407	0.559296	0.740093
N	-1.882686	-1.179712	1.231535
N	-1.005071	-1.482429	-0.936781
N	-3.165128	-0.593463	-0.660907
C	1.934761	-0.440214	0.437675
C	1.613089	-1.794621	0.536727
C	3.239837	-0.101185	0.114621
C	0.579943	0.778364	2.129713
C	1.175563	3.139835	-0.241807
C	2.594638	-2.757817	0.329333
C	0.252549	-2.264670	0.932312
C	4.211762	-1.045229	-0.135072
C	3.878683	-2.385504	-0.026175
C	-0.960744	-1.559563	0.382046
C	-2.148630	-0.997904	-1.404892
C	-2.964995	-0.671158	0.637463
C	-1.268828	-1.303591	-3.557265
C	-5.060925	0.340616	0.908650
H	1.344714	1.328484	2.676921
H	0.408712	-0.175161	2.623951
H	-0.358050	1.324258	2.167266
H	2.244909	3.078148	-0.432578
H	2.337627	-3.803001	0.429444
H	5.212976	-0.729890	-0.395553
H	4.630406	-3.139877	-0.211839
H	-1.631595	-1.126527	-4.565908
H	-1.030258	-2.360226	-3.435581
H	-0.371127	-0.715163	-3.376554
H	-5.665572	0.644600	1.758667
H	-5.614545	-0.376045	0.302103
H	-4.825681	1.208070	0.292618

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C18	1.840466
S1	O6	1.443807
S1	N10	1.652876
S1	O5	1.444666
F2	C16	1.337020
F3	C18	1.337313
F4	C18	1.342714
O7	C20	1.201572
O8	C24	1.308674
O8	C26	1.423185
O9	C25	1.311784
O9	C27	1.420643
N10	C17	1.462671
N10	C14	1.414662
N11	C23	1.309922
N11	C25	1.335268
N12	C23	1.321824
N12	C24	1.327260
N13	C25	1.315999
N13	C24	1.323010
C14	C16	1.386553
C14	C15	1.395601
C15	C19	1.390754
C15	C20	1.492817
C16	C21	1.377753
C17	H28	1.089469
C17	H29	1.087567
C17	H30	1.085929
C18	H31	1.087980
C19	H32	1.080966
C19	C22	1.383392
C20	C23	1.507332
C21	C22	1.385329
C21	H33	1.081535
C22	H34	1.081035
C26	H37	1.088472
C26	H35	1.086422
C26	H36	1.090046
C27	H38	1.086523
C27	H40	1.089638
C27	H39	1.089953

Total SCF energy

	Value	Units
Total Energy	-1834.30235712	Eh
Nuclear Repulsion	3066.16015204	Eh
Electronic Energy	-4900.46250916	Eh
One Electron Energy	-8620.80383247	Eh
Two Electron Energy	3720.34132331	Eh
Potential Energy	-3662.42284354	Eh
Kinetic Energy	1828.12048642	Eh
Virial Ratio	2.00338154
Dispersion correction	-0.026093021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.44248	9.87036	1.42788
y	-12.99499	13.05397	0.05899
z	-1.40836	1.19554	-0.21282
μ [Debye]			3.67252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.30235712	Eh
Final Single Point Energy	-1834.32845014
Nuclear Repulsion	3066.16015204	Eh
Dispersion correction	-0.026093021	Eh

Report data

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