benthiavalicarb_CONF358_gas

Title:	benthiavalicarb_CONF358_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399466
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_CONF358_gas
S	2.355908	-0.396619	0.055574
F	7.479536	-0.820058	-0.219854
O	-1.475870	-0.268257	-1.453948
O	-5.015761	2.204537	-0.593020
O	-4.387054	1.704998	1.518104
N	-2.921078	1.628713	-0.222193
N	-0.473236	-0.948680	0.456012
N	2.462228	-2.961932	-0.226832
C	-0.722876	2.093772	0.832707
C	-1.830219	1.062007	0.517695
C	-1.264619	-0.116837	-0.270789
C	0.143895	-2.134333	-0.089976
C	-1.274921	3.219918	1.698843
C	-0.072481	2.648071	-0.429155
C	1.641371	-1.991655	-0.090701
C	-0.297337	-3.396253	0.640185
C	-4.137741	1.829670	0.342578
C	3.914122	-1.129162	-0.094346
C	3.761238	-2.517455	-0.238975
C	-6.377036	2.420260	-0.195944
C	5.166395	-0.526338	-0.081456
C	4.891221	-3.320414	-0.379706
C	-7.117914	1.097753	-0.116335
C	-6.974884	3.355523	-1.228514
C	6.255079	-1.357288	-0.223545
C	6.140637	-2.737087	-0.373116
H	-2.228888	0.696524	1.469289
H	0.048386	1.572203	1.411967
H	-0.178321	-2.193562	-1.132744
H	-0.472511	3.893827	2.001031
H	-1.757518	2.844543	2.601315
H	-2.011163	3.810859	1.153425
H	0.698713	3.373332	-0.168093
H	-0.803614	3.164641	-1.052978
H	0.402012	1.876550	-1.036225
H	-2.866409	1.572492	-1.227726
H	-0.426601	-0.817249	1.453919
H	-1.377097	-3.513081	0.560875
H	-0.027796	-3.358438	1.696575
H	0.182157	-4.271816	0.208834
H	-6.390104	2.902266	0.784823
H	5.295996	0.541449	0.029853
H	4.776149	-4.389279	-0.494662
H	-7.100622	0.582036	-1.077684
H	-6.686865	0.443464	0.639783
H	-8.160707	1.269868	0.152565
H	-8.006046	3.589074	-0.963715
H	-6.978961	2.902761	-2.220957
H	-6.423367	4.293927	-1.282781
H	7.034464	-3.335481	-0.483329

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	1.728330
S1	C15	1.753881
F2	C25	1.337133
O3	C11	1.211371
O4	C17	1.336708
O4	C20	1.434321
O5	C17	1.208123
N6	C17	1.356325
N6	H36	1.008586
N6	C10	1.434769
N7	H37	1.007605
N7	C12	1.443858
N7	C11	1.358856
N8	C15	1.278192
N8	C19	1.373002
C9	C13	1.524188
C9	C10	1.545956
C9	H28	1.096550
C9	C14	1.523994
C10	H27	1.094553
C10	C11	1.526854
C12	C15	1.504258
C12	C16	1.523241
C12	H29	1.093022
C13	H31	1.090074
C13	H32	1.090296
C13	H30	1.090565
C14	H33	1.090366
C14	H35	1.090377
C14	H34	1.091126
C16	H39	1.090891
C16	H40	1.087469
C16	H38	1.088954
C18	C21	1.389874
C18	C19	1.404154
C19	C22	1.393345
C20	H41	1.092888
C20	C24	1.516028
C20	C23	1.517980
C21	C25	1.376917
C21	H42	1.081367
C22	C26	1.378896
C22	H43	1.081170
C23	H46	1.090572
C23	H44	1.091080
C23	H45	1.088858
C24	H49	1.089825
C24	H47	1.089936
C24	H48	1.090850
C25	C26	1.392592
C26	H50	1.081272

Total SCF energy

	Value	Units
Total Energy	-1588.55047458	Eh
Nuclear Repulsion	2497.79959672	Eh
Electronic Energy	-4086.35007130	Eh
One Electron Energy	-7138.81859689	Eh
Two Electron Energy	3052.46852559	Eh
Potential Energy	-3171.42294510	Eh
Kinetic Energy	1582.87247052	Eh
Virial Ratio	2.00358715
Dispersion correction	-0.024680827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.43861	48.38129	-0.05732
y	17.32206	-17.41665	-0.09459
z	3.31842	-2.91480	0.40362
μ [Debye]			1.06375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55047458	Eh
Final Single Point Energy	-1588.57515541
Nuclear Repulsion	2497.79959672	Eh
Dispersion correction	-0.024680827	Eh

Report data

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