benthiavalicarb_CONF75_gas

Title:	benthiavalicarb_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399405
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_CONF75_gas
S	1.659282	-1.447570	-1.194778
F	6.596766	-2.128175	-2.484851
O	-2.507305	-1.756228	0.655043
O	-3.526986	2.855264	1.550645
O	-1.669754	2.532554	0.309140
N	-3.450921	1.129975	0.171995
N	-0.689120	-0.462230	0.246172
N	2.637362	-1.391717	1.195951
C	-3.843668	-0.531212	-1.601996
C	-2.816892	0.188369	-0.726877
C	-2.000689	-0.793366	0.121543
C	0.184386	-1.138312	1.179439
C	-3.141611	-1.488200	-2.561243
C	-4.694672	0.467266	-2.380089
C	1.537083	-1.305596	0.550552
C	0.263842	-0.434942	2.528414
C	-2.783904	2.206163	0.654890
C	3.365956	-1.651328	-1.014669
C	3.699203	-1.589603	0.347906
C	-2.975134	4.031961	2.165557
C	4.331577	-1.832206	-1.997811
C	5.031759	-1.717137	0.734232
C	-3.670516	4.174268	3.504286
C	-3.182473	5.238405	1.269490
C	5.635275	-1.952604	-1.571551
C	6.001425	-1.899916	-0.229189
H	-2.152695	0.759002	-1.381767
H	-4.493292	-1.123233	-0.948744
H	-0.236524	-2.137167	1.326255
H	-2.452715	-0.951851	-3.217859
H	-3.870659	-1.991447	-3.196551
H	-2.580714	-2.262365	-2.039561
H	-4.077160	1.081565	-3.039063
H	-5.251106	1.141328	-1.730203
H	-5.418088	-0.057676	-3.004661
H	-4.290828	0.836549	0.645011
H	-0.433025	0.478886	-0.020842
H	0.630243	0.585722	2.418296
H	0.936204	-0.963101	3.200817
H	-0.726581	-0.402898	2.980139
H	-1.904672	3.880190	2.324951
H	4.087516	-1.878485	-3.050255
H	5.291172	-1.670476	1.782813
H	-4.745008	4.317192	3.382748
H	-3.509673	3.298255	4.132235
H	-3.276273	5.041024	4.034504
H	-2.662371	5.124240	0.319651
H	-2.790511	6.132821	1.754751
H	-4.242714	5.402545	1.071553
H	7.043096	-2.002185	0.042356

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	1.728205
S1	C15	1.755354
F2	C25	1.337687
O3	C11	1.211769
O4	C17	1.332621
O4	C20	1.437802
O5	C17	1.211365
N6	C17	1.355094
N6	C10	1.447959
N6	H36	1.007614
N7	C12	1.446059
N7	H37	1.011227
N7	C11	1.358454
N8	C15	1.278503
N8	C19	1.373261
C9	C10	1.529019
C9	H28	1.095097
C9	C13	1.526062
C9	C14	1.525318
C10	H27	1.093463
C10	C11	1.532908
C12	C16	1.523409
C12	C15	1.501090
C12	H29	1.093815
C13	H32	1.089077
C13	H31	1.090131
C13	H30	1.092425
C14	H33	1.092214
C14	H35	1.090406
C14	H34	1.089188
C16	H38	1.090014
C16	H39	1.087726
C16	H40	1.089045
C18	C21	1.389859
C18	C19	1.404092
C19	C22	1.393276
C20	C23	1.515257
C20	C24	1.517047
C20	H41	1.092854
C21	C25	1.376888
C21	H42	1.081363
C22	C26	1.379072
C22	H43	1.081200
C23	H45	1.089766
C23	H44	1.090748
C23	H46	1.089874
C24	H48	1.090455
C24	H47	1.088914
C24	H49	1.090978
C25	C26	1.392400
C26	H50	1.081330

Total SCF energy

	Value	Units
Total Energy	-1588.55154510	Eh
Nuclear Repulsion	2517.67864788	Eh
Electronic Energy	-4106.23019298	Eh
One Electron Energy	-7178.79079917	Eh
Two Electron Energy	3072.56060620	Eh
Potential Energy	-3171.41775703	Eh
Kinetic Energy	1582.86621193	Eh
Virial Ratio	2.00359180
Dispersion correction	-0.024371898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.09648	44.28865	-0.80783
y	24.23161	-23.26832	0.96329
z	9.86578	-9.68384	0.18194
μ [Debye]			3.22881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5515451	Eh
Final Single Point Energy	-1588.575917
Nuclear Repulsion	2517.67864788	Eh
Dispersion correction	-0.024371898	Eh

Report data

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