triafamone_CONF8_gas

Title:	triafamone_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429114
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_CONF8_gas
S	0.267118	1.717278	0.543255
F	3.353017	0.874861	-1.421847
F	1.113213	4.055981	1.199856
F	2.689638	2.584070	0.872400
O	0.387466	1.157667	1.864824
O	-0.950118	2.298461	0.024246
O	-0.023338	-2.269097	2.242980
O	-4.078214	0.238501	0.554143
O	-2.224995	-2.234058	-2.712315
N	0.777860	0.581777	-0.546497
N	-1.044296	-1.874429	-0.857628
N	-2.026761	-0.675151	0.916747
N	-3.218504	-0.990338	-1.089264
C	1.788721	-0.329229	-0.159676
C	1.515316	-1.411301	0.677321
C	3.087909	-0.161238	-0.619453
C	0.416134	0.709668	-1.956469
C	1.521777	3.051700	0.416310
C	2.545706	-2.260090	1.065279
C	0.149668	-1.688459	1.207064
C	4.108529	-1.020467	-0.274840
C	3.828688	-2.073476	0.581842
C	-1.049113	-1.357691	0.352017
C	-3.075984	-0.487826	0.132132
C	-2.184858	-1.680078	-1.520887
C	-3.954277	0.874030	1.824440
C	-3.422860	-2.113579	-3.465587
H	1.023454	1.441683	-2.489770
H	-0.631147	0.984204	-2.047750
H	0.548492	-0.264192	-2.420500
H	1.621261	3.391631	-0.617552
H	2.328153	-3.079528	1.735797
H	5.105704	-0.852133	-0.658359
H	4.620860	-2.748948	0.873504
H	-3.099906	1.548951	1.844836
H	-3.847243	0.146096	2.627647
H	-4.874404	1.436387	1.955921
H	-4.271698	-2.554329	-2.942744
H	-3.241915	-2.655440	-4.389894
H	-3.657885	-1.072718	-3.687655

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	N10	1.654624
S1	C18	1.836019
S1	O5	1.440206
S1	O6	1.445271
F2	C16	1.337019
F3	C18	1.337703
F4	C18	1.338131
O7	C20	1.200081
O8	C24	1.307711
O8	C26	1.425802
O9	C25	1.314536
O9	C27	1.420146
N10	C17	1.461240
N10	C14	1.414709
N11	C25	1.333629
N11	C23	1.315402
N12	C24	1.323473
N12	C23	1.319309
N13	C24	1.328397
N13	C25	1.315471
C14	C16	1.388346
C14	C15	1.395061
C15	C19	1.390201
C15	C20	1.490785
C16	C21	1.377932
C17	H28	1.090456
C17	H30	1.086852
C17	H29	1.086508
C18	H31	1.092850
C19	C22	1.383683
C19	H32	1.080927
C20	C23	1.509168
C21	C22	1.386017
C21	H33	1.081564
C22	H34	1.081141
C26	H36	1.089259
C26	H37	1.086355
C26	H35	1.088983
C27	H39	1.086599
C27	H40	1.089928
C27	H38	1.090024

Total SCF energy

	Value	Units
Total Energy	-1834.30229584	Eh
Nuclear Repulsion	3055.60471798	Eh
Electronic Energy	-4889.90701382	Eh
One Electron Energy	-8599.69145371	Eh
Two Electron Energy	3709.78443988	Eh
Potential Energy	-3662.43245789	Eh
Kinetic Energy	1828.13016205	Eh
Virial Ratio	2.00337620
Dispersion correction	-0.025888916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.90879	15.57646	0.66767
y	-11.51337	11.53466	0.02129
z	-10.37099	8.60364	-1.76735
μ [Debye]			4.80243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.30229584	Eh
Final Single Point Energy	-1834.32818476
Nuclear Repulsion	3055.60471798	Eh
Dispersion correction	-0.025888916	Eh

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