benthiavalicarb_CONF705_gas

Title:	benthiavalicarb_CONF705_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399411
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_CONF705_gas
S	1.500125	-1.977620	0.813322
F	6.468054	-1.723841	2.121708
O	-0.208772	0.646354	-0.974664
O	-3.369478	3.632147	-0.502008
O	-4.606438	1.772535	-0.163924
N	-2.351983	1.795307	0.164312
N	-0.995955	-1.443775	-0.719062
N	2.466076	-1.924448	-1.582718
C	-1.966782	0.004115	1.840305
C	-2.197039	0.381430	0.359352
C	-1.043589	-0.101969	-0.516485
C	0.009593	-2.037613	-1.572125
C	-3.215350	0.294232	2.664590
C	-0.751635	0.709250	2.430085
C	1.366477	-1.952786	-0.934608
C	-0.352751	-3.488090	-1.868600
C	-3.543983	2.347533	-0.174671
C	3.217838	-1.919959	0.636175
C	3.542657	-1.898190	-0.729733
C	-4.517365	4.389639	-0.908473
C	4.192050	-1.866958	1.624630
C	4.880186	-1.832500	-1.112608
C	-4.846438	4.112584	-2.364081
C	-4.168850	5.844375	-0.664438
C	5.499912	-1.792891	1.201105
C	5.860533	-1.779897	-0.143541
H	-3.119906	-0.105222	0.027527
H	-1.784021	-1.076682	1.873677
H	0.073211	-1.483323	-2.512414
H	-3.078750	-0.041561	3.693345
H	-4.097502	-0.204967	2.262506
H	-3.428337	1.363068	2.693188
H	-0.594522	0.390253	3.460756
H	-0.898486	1.790105	2.443922
H	0.166605	0.500699	1.881147
H	-1.513570	2.311277	-0.056966
H	-1.764098	-2.016949	-0.413275
H	-0.404560	-4.080702	-0.953829
H	0.401554	-3.933571	-2.513375
H	-1.313935	-3.549089	-2.380830
H	-5.369501	4.107663	-0.284708
H	3.951459	-1.872542	2.678807
H	5.134761	-1.815438	-2.163274
H	-4.002612	4.361024	-3.009452
H	-5.112312	3.068802	-2.521699
H	-5.696365	4.720565	-2.675803
H	-3.922693	6.024718	0.381751
H	-5.017664	6.477593	-0.922006
H	-3.320504	6.157971	-1.274168
H	6.905937	-1.721896	-0.413501

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	C15	1.753208
S1	C18	1.727786
F2	C25	1.337751
O3	C11	1.211130
O4	C20	1.434103
O4	C17	1.337099
O5	C17	1.208118
N6	H36	1.009022
N6	C10	1.435652
N6	C17	1.356734
N7	C11	1.357847
N7	C12	1.446197
N7	H37	1.006021
N8	C15	1.276702
N8	C19	1.373790
C9	C13	1.523987
C9	H28	1.096648
C9	C10	1.545512
C9	C14	1.523692
C10	C11	1.526831
C10	H27	1.094816
C12	C15	1.501585
C12	C16	1.524163
C12	H29	1.093356
C13	H30	1.090758
C13	H32	1.090226
C13	H31	1.090442
C14	H33	1.090287
C14	H34	1.090873
C14	H35	1.089950
C16	H39	1.087733
C16	H38	1.091182
C16	H40	1.090860
C18	C19	1.404167
C18	C21	1.388863
C19	C22	1.392800
C20	C24	1.515676
C20	H41	1.093037
C20	C23	1.517842
C21	H42	1.081298
C21	C25	1.376722
C22	H43	1.081202
C22	C26	1.379470
C23	H44	1.090994
C23	H46	1.090499
C23	H45	1.088583
C24	H47	1.089784
C24	H49	1.090781
C24	H48	1.089858
C25	C26	1.392225
C26	H50	1.081255

Total SCF energy

	Value	Units
Total Energy	-1588.54864734	Eh
Nuclear Repulsion	2533.77129718	Eh
Electronic Energy	-4122.31994453	Eh
One Electron Energy	-7211.09845899	Eh
Two Electron Energy	3088.77851447	Eh
Potential Energy	-3171.42930765	Eh
Kinetic Energy	1582.88066030	Eh
Virial Ratio	2.00358081
Dispersion correction	-0.025101284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.37743	41.80836	-0.56906
y	20.41420	-21.11649	-0.70229
z	-3.06017	3.07567	0.01549
μ [Debye]			2.29788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54864734	Eh
Final Single Point Energy	-1588.57374863
Nuclear Repulsion	2533.77129718	Eh
Dispersion correction	-0.025101284	Eh

Report data

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