benthiavalicarb_CONF24_gas

Title:	benthiavalicarb_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399486
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24FN3O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
benthiavalicarb_CONF24_gas
S	0.900304	-0.354513	-0.612712
F	5.777385	1.201863	-1.122962
O	-2.167601	-2.330650	-1.655031
O	-1.164911	2.582147	-0.270612
O	-1.952942	1.157404	1.285369
N	-2.479393	0.936163	-0.921535
N	-1.545908	-1.561466	0.384021
N	1.989423	-2.238956	0.776836
C	-4.381021	-0.348273	0.127250
C	-3.220087	-0.316177	-0.880505
C	-2.267142	-1.515188	-0.764783
C	-0.467845	-2.493809	0.600969
C	-5.124572	-1.676215	0.009330
C	-5.329035	0.820488	-0.112686
C	0.857787	-1.817851	0.356877
C	-0.530200	-3.112490	1.990755
C	-1.870893	1.527674	0.131299
C	2.616773	-0.335515	-0.435729
C	3.013870	-1.429446	0.350313
C	-0.391857	3.293257	0.712701
C	3.535552	0.573882	-0.945575
C	4.365638	-1.611451	0.634865
C	-1.256772	4.326998	1.408579
C	0.776404	3.908666	-0.029499
C	4.860542	0.352888	-0.644186
C	5.290148	-0.716918	0.136712
H	-3.664852	-0.415739	-1.873109
H	-3.989555	-0.266089	1.142339
H	-0.573634	-3.281746	-0.149542
H	-5.974350	-1.693362	0.692353
H	-4.494375	-2.530726	0.256632
H	-5.509848	-1.831702	-1.000672
H	-4.838259	1.784480	0.011478
H	-6.160323	0.784733	0.591865
H	-5.751784	0.785963	-1.119419
H	-2.233258	1.282115	-1.833708
H	-1.678819	-0.823820	1.065843
H	-1.468098	-3.652966	2.111202
H	-0.468827	-2.348877	2.767014
H	0.295126	-3.805115	2.138716
H	-0.015950	2.578441	1.448102
H	3.241653	1.414187	-1.559587
H	4.675287	-2.451349	1.241046
H	-1.664796	5.043920	0.694597
H	-2.080730	3.860146	1.946155
H	-0.661426	4.880724	2.135128
H	0.442511	4.614440	-0.791081
H	1.385329	3.142932	-0.510915
H	1.415593	4.447240	0.669700
H	6.345073	-0.836745	0.341358

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	1.725674
S1	C15	1.755924
F2	C25	1.338128
O3	C11	1.211375
O4	C17	1.331111
O4	C20	1.438817
O5	C17	1.214788
N6	C17	1.352264
N6	H36	1.006144
N6	C10	1.455564
N7	H37	1.013246
N7	C11	1.357229
N7	C12	1.441718
N8	C19	1.373579
N8	C15	1.278395
C9	H28	1.091057
C9	C10	1.537650
C9	C13	1.526500
C9	C14	1.523910
C10	C11	1.535944
C10	H27	1.092241
C12	C15	1.507913
C12	H29	1.093299
C12	C16	1.522550
C13	H32	1.092116
C13	H30	1.090384
C13	H31	1.090181
C14	H33	1.088833
C14	H35	1.092438
C14	H34	1.090280
C16	H40	1.087559
C16	H39	1.090619
C16	H38	1.089162
C18	C21	1.389640
C18	C19	1.404362
C19	C22	1.393331
C20	C24	1.514735
C20	H41	1.092283
C20	C23	1.516886
C21	C25	1.376689
C21	H42	1.081434
C22	H43	1.081095
C22	C26	1.379516
C23	H46	1.090377
C23	H44	1.090977
C23	H45	1.088965
C24	H48	1.090367
C24	H49	1.089726
C24	H47	1.090692
C25	C26	1.392425
C26	H50	1.081252

Total SCF energy

	Value	Units
Total Energy	-1588.54828564	Eh
Nuclear Repulsion	2675.73155863	Eh
Electronic Energy	-4264.27984427	Eh
One Electron Energy	-7494.73482216	Eh
Two Electron Energy	3230.45497788	Eh
Potential Energy	-3171.41756549	Eh
Kinetic Energy	1582.86927985	Eh
Virial Ratio	2.00358779
Dispersion correction	-0.027816495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.69293	36.27149	-0.42143
y	9.04634	-7.96117	1.08517
z	11.13795	-10.70388	0.43408
μ [Debye]			3.15799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54828564	Eh
Final Single Point Energy	-1588.57610214
Nuclear Repulsion	2675.73155863	Eh
Dispersion correction	-0.027816495	Eh

Report data

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