benthiavalicarb_CONF429_gas

Title:	benthiavalicarb_CONF429_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399457
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_CONF429_gas
S	2.524793	-1.937976	-2.121754
F	6.912817	-1.348030	0.498161
O	-0.557816	0.495806	-1.241526
O	-3.428950	3.591891	-0.021193
O	-4.591761	1.763888	0.616754
N	-2.331947	1.713426	0.342778
N	-1.182443	-1.581148	-0.652358
N	1.492970	-1.919628	0.240638
C	-1.675895	-0.059032	1.954179
C	-2.175897	0.299055	0.535247
C	-1.224184	-0.231092	-0.536463
C	-0.215764	-2.215794	-1.510141
C	-2.689876	0.365969	3.009485
C	-0.302154	0.532493	2.244376
C	1.186638	-2.007447	-0.997790
C	-0.516830	-3.706727	-1.622836
C	-3.550681	2.306563	0.330805
C	3.596883	-1.769209	-0.778349
C	2.848286	-1.773934	0.409228
C	-4.616101	4.396593	-0.058098
C	4.978635	-1.627787	-0.777458
C	3.503322	-1.629215	1.630044
C	-5.360275	4.189718	-1.365154
C	-4.159784	5.831049	0.124333
C	5.584203	-1.489498	0.451113
C	4.875133	-1.486996	1.649628
H	-3.153715	-0.172451	0.393051
H	-1.587053	-1.150979	2.003592
H	-0.291092	-1.762451	-2.501906
H	-2.379158	0.012966	3.993683
H	-3.684898	-0.030036	2.806898
H	-2.772906	1.451623	3.063142
H	0.460050	0.168346	1.556143
H	0.017337	0.266837	3.252911
H	-0.325601	1.621959	2.188991
H	-1.560282	2.199940	-0.087644
H	-1.617327	-2.145659	0.057966
H	-1.518374	-3.866065	-2.021852
H	-0.441183	-4.194120	-0.649790
H	0.193432	-4.192530	-2.289832
H	-5.265015	4.111830	0.774317
H	5.563325	-1.619227	-1.687071
H	2.930079	-1.627104	2.546955
H	-4.729161	4.442774	-2.218864
H	-5.698742	3.160460	-1.472961
H	-6.241191	4.831960	-1.398214
H	-5.022995	6.496554	0.135732
H	-3.504604	6.146828	-0.688808
H	-3.624572	5.961859	1.064775
H	5.409023	-1.370878	2.582774

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	1.727019
S1	C15	1.748937
F2	C25	1.336952
O3	C11	1.212246
O4	C17	1.338204
O4	C20	1.434655
O5	C17	1.208350
N6	H36	1.008675
N6	C10	1.435911
N6	C17	1.355458
N7	C11	1.355664
N7	C12	1.439804
N7	H37	1.006160
N8	C19	1.373510
N8	C15	1.278771
C9	C13	1.523960
C9	H28	1.096669
C9	C10	1.546479
C9	C14	1.523575
C10	C11	1.528194
C10	H27	1.094836
C12	H29	1.093065
C12	C16	1.525196
C12	C15	1.507529
C13	H30	1.090781
C13	H32	1.090146
C13	H31	1.089922
C14	H33	1.089597
C14	H34	1.090775
C14	H35	1.091125
C16	H40	1.088743
C16	H39	1.090914
C16	H38	1.089813
C18	C19	1.403837
C18	C21	1.388971
C19	C22	1.392985
C20	C23	1.518219
C20	C24	1.516302
C20	H41	1.093204
C21	H42	1.081356
C21	C25	1.376671
C22	H43	1.081359
C22	C26	1.379302
C23	H44	1.091404
C23	H46	1.090679
C23	H45	1.088832
C24	H49	1.089952
C24	H47	1.090028
C24	H48	1.090952
C25	C26	1.392560
C26	H50	1.081334

Total SCF energy

	Value	Units
Total Energy	-1588.54903776	Eh
Nuclear Repulsion	2531.32580855	Eh
Electronic Energy	-4119.87484631	Eh
One Electron Energy	-7206.43160485	Eh
Two Electron Energy	3086.55675854	Eh
Potential Energy	-3171.41282263	Eh
Kinetic Energy	1582.86378488	Eh
Virial Ratio	2.00359175
Dispersion correction	-0.025535513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.54583	43.51447	-0.03135
y	19.03178	-19.89940	-0.86762
z	10.40265	-10.44210	-0.03945
μ [Debye]			2.20903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54903776	Eh
Final Single Point Energy	-1588.57457327
Nuclear Repulsion	2531.32580855	Eh
Dispersion correction	-0.025535513	Eh

Report data

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