benthiavalicarb_CONF594_gas

Title:	benthiavalicarb_CONF594_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399438
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_CONF594_gas
S	2.513072	-0.408710	-0.294516
F	7.612228	-1.108433	-0.409608
O	-1.627253	-0.473383	-1.359557
O	-5.354546	1.845596	-0.330736
O	-4.235751	2.241895	1.593417
N	-3.230754	1.264840	-0.190154
N	-0.347762	-0.776418	0.475616
N	2.510335	-2.945862	0.184111
C	-1.087152	2.327914	0.436104
C	-1.965173	1.053459	0.458027
C	-1.309945	-0.136867	-0.238590
C	0.230563	-2.030301	0.042509
C	-0.629265	2.696845	-0.968557
C	0.086766	2.259312	1.405390
C	1.730284	-1.944519	0.029786
C	-0.260707	-3.206652	0.876279
C	-4.274867	1.824834	0.459014
C	4.038582	-1.218014	-0.219737
C	3.826985	-2.579867	0.047397
C	-6.553699	2.438953	0.185726
C	5.314906	-0.690677	-0.375714
C	4.920835	-3.436300	0.153314
C	-7.696955	1.843493	-0.612031
C	-6.492597	3.951158	0.066142
C	6.366760	-1.572382	-0.263282
C	6.193802	-2.929669	-0.003444
H	-2.149951	0.798473	1.507873
H	-1.753384	3.114950	0.799636
H	-0.094736	-2.168926	-0.991887
H	-0.149933	3.676378	-0.964571
H	-1.464917	2.745437	-1.666530
H	0.096591	1.982764	-1.363444
H	0.555811	3.239343	1.495018
H	0.863291	1.568032	1.076138
H	-0.233922	1.968080	2.408588
H	-3.354740	0.876753	-1.112443
H	-0.228909	-0.525110	1.444316
H	-1.345127	-3.278595	0.806769
H	0.015646	-3.093491	1.925149
H	0.173433	-4.137950	0.520459
H	-6.662602	2.164494	1.238178
H	5.490591	0.356693	-0.579258
H	4.760031	-4.486337	0.354733
H	-8.646979	2.228948	-0.242175
H	-7.620498	2.100331	-1.669482
H	-7.720308	0.757419	-0.524873
H	-6.357962	4.256159	-0.972892
H	-5.681126	4.366577	0.661459
H	-7.423773	4.390724	0.425549
H	7.060867	-3.571389	0.071629

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	1.728510
S1	C15	1.754035
F2	C25	1.337105
O3	C11	1.212639
O4	C17	1.337850
O4	C20	1.434146
O5	C17	1.209273
N6	C10	1.437538
N6	C17	1.350994
N6	H36	1.008266
N7	C11	1.358275
N7	H37	1.007800
N7	C12	1.447157
N8	C19	1.373394
N8	C15	1.278665
C9	H28	1.093365
C9	C13	1.522775
C9	C10	1.547785
C9	C14	1.523911
C10	H27	1.096055
C10	C11	1.526917
C12	C16	1.523260
C12	C15	1.502226
C12	H29	1.093166
C13	H31	1.089882
C13	H30	1.090532
C13	H32	1.092115
C14	H33	1.090182
C14	H34	1.090535
C14	H35	1.092732
C16	H39	1.090552
C16	H40	1.087383
C16	H38	1.089024
C18	C21	1.389754
C18	C19	1.403844
C19	C22	1.393271
C20	C24	1.518156
C20	H41	1.093089
C20	C23	1.515923
C21	H42	1.081332
C21	C25	1.377113
C22	H43	1.081205
C22	C26	1.379019
C23	H45	1.090878
C23	H46	1.089816
C23	H44	1.089915
C24	H49	1.090633
C24	H47	1.091212
C24	H48	1.088789
C25	C26	1.392716
C26	H50	1.081315

Total SCF energy

	Value	Units
Total Energy	-1588.54961419	Eh
Nuclear Repulsion	2486.88191204	Eh
Electronic Energy	-4075.43152623	Eh
One Electron Energy	-7116.91476018	Eh
Two Electron Energy	3041.48323396	Eh
Potential Energy	-3171.41599267	Eh
Kinetic Energy	1582.86637848	Eh
Virial Ratio	2.00359047
Dispersion correction	-0.024687899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.59278	47.57668	-0.01610
y	19.63757	-19.75537	-0.11780
z	4.16910	-3.81178	0.35732
μ [Debye]			0.95719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54961419	Eh
Final Single Point Energy	-1588.57430208
Nuclear Repulsion	2486.88191204	Eh
Dispersion correction	-0.024687899	Eh

Report data

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