benthiavalicarb_CONF767_gas

Title:	benthiavalicarb_CONF767_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399402
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_CONF767_gas
S	1.355719	-0.648288	-0.748578
F	6.354869	0.201149	-1.630181
O	-2.273995	-2.500082	-1.115726
O	-2.075058	2.812456	0.942782
O	-1.347971	2.045646	-1.052997
N	-2.711257	0.801940	0.279583
N	-1.152590	-1.398685	0.512892
N	2.284606	-2.449349	0.857129
C	-4.443811	-0.613179	-0.777645
C	-2.954089	-0.252431	-0.676692
C	-2.103746	-1.505722	-0.444225
C	-0.183471	-2.429858	0.788704
C	-5.261775	0.580683	-1.256451
C	-5.003794	-1.184370	0.521993
C	1.193088	-1.950630	0.413500
C	-0.238036	-2.907400	2.233365
C	-1.989225	1.914029	-0.041808
C	3.070453	-0.820005	-0.629617
C	3.374836	-1.839006	0.287533
C	-1.331695	4.036122	0.800823
C	4.064709	-0.108423	-1.291062
C	4.707935	-2.150538	0.548180
C	-1.117732	4.566471	2.204207
C	-2.085686	5.014412	-0.080006
C	5.366908	-0.452833	-1.007882
C	5.705716	-1.455245	-0.102210
H	-2.632793	0.120459	-1.653802
H	-4.504532	-1.396041	-1.535968
H	-0.430127	-3.265051	0.127285
H	-6.298960	0.290776	-1.426913
H	-4.873969	0.982749	-2.193528
H	-5.268360	1.393114	-0.527380
H	-6.038480	-1.497280	0.381896
H	-5.012968	-0.451912	1.334062
H	-4.446902	-2.058533	0.860630
H	-3.299924	0.853962	1.095022
H	-1.115005	-0.544106	1.045404
H	0.503333	-3.683966	2.406190
H	-1.225447	-3.311389	2.451632
H	-0.033054	-2.093020	2.929009
H	-0.365045	3.809098	0.344545
H	3.841018	0.675966	-2.000985
H	4.945376	-2.935018	1.253315
H	-0.576075	3.851791	2.823560
H	-0.531537	5.484285	2.165808
H	-2.065489	4.796561	2.692753
H	-2.214601	4.627720	-1.089179
H	-1.529619	5.949283	-0.154363
H	-3.067045	5.242357	0.338087
H	6.748056	-1.679181	0.078538

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	1.727412
S1	C15	1.752989
F2	C25	1.338288
O3	C11	1.211879
O4	C17	1.335648
O4	C20	1.438784
O5	C17	1.204588
N6	C17	1.364318
N6	H36	1.007063
N6	C10	1.443997
N7	H37	1.007614
N7	C12	1.441729
N7	C11	1.353598
N8	C15	1.279429
N8	C19	1.373157
C9	C10	1.536100
C9	H28	1.091611
C9	C13	1.524345
C9	C14	1.526073
C10	C11	1.532274
C10	H27	1.094085
C12	C16	1.522521
C12	C15	1.505109
C12	H29	1.093555
C13	H30	1.090347
C13	H32	1.091619
C13	H31	1.090946
C14	H35	1.090397
C14	H34	1.093634
C14	H33	1.090007
C16	H39	1.088957
C16	H38	1.087452
C16	H40	1.090483
C18	C21	1.390109
C18	C19	1.404342
C19	C22	1.393608
C20	C24	1.517041
C20	C23	1.515433
C20	H41	1.092768
C21	C25	1.376420
C21	H42	1.081339
C22	C26	1.379132
C22	H43	1.081204
C23	H44	1.089843
C23	H45	1.089716
C23	H46	1.090808
C24	H48	1.090286
C24	H47	1.088384
C24	H49	1.090792
C25	C26	1.392789
C26	H50	1.081337

Total SCF energy

	Value	Units
Total Energy	-1588.54957165	Eh
Nuclear Repulsion	2569.33255608	Eh
Electronic Energy	-4157.88212773	Eh
One Electron Energy	-7282.04242997	Eh
Two Electron Energy	3124.16030224	Eh
Potential Energy	-3171.42129640	Eh
Kinetic Energy	1582.87172475	Eh
Virial Ratio	2.00358705
Dispersion correction	-0.024827293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.22563	43.25946	-0.96617
y	15.51152	-14.43924	1.07228
z	13.77433	-12.32852	1.44582
μ [Debye]			5.19276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54957165	Eh
Final Single Point Energy	-1588.57439894
Nuclear Repulsion	2569.33255608	Eh
Dispersion correction	-0.024827293	Eh

Report data

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