benthiavalicarb_CONF671_gas

Title:	benthiavalicarb_CONF671_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399418
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_CONF671_gas
S	1.305727	-0.431226	-0.620746
F	6.304717	0.327720	-1.588056
O	-2.041771	-2.357495	-1.332613
O	-2.305286	2.855082	0.843903
O	-1.435155	2.104104	-1.101523
N	-2.863621	0.837796	0.134670
N	-1.232315	-1.288385	0.491827
N	2.221404	-2.366355	0.829737
C	-4.444546	-0.724287	-0.943979
C	-2.994893	-0.227399	-0.830547
C	-2.045555	-1.404289	-0.584817
C	-0.241900	-2.272631	0.847021
C	-5.366483	0.385922	-1.434605
C	-4.962466	-1.344849	0.350893
C	1.134560	-1.806481	0.451543
C	-0.300862	-2.620053	2.329047
C	-2.137682	1.960452	-0.133727
C	3.017585	-0.656931	-0.557929
C	3.314428	-1.747558	0.276083
C	-1.530851	4.065609	0.783094
C	4.015818	0.068333	-1.198727
C	4.643583	-2.116112	0.476051
C	-0.127543	3.816534	1.305705
C	-2.282847	5.091947	1.605664
C	5.313642	-0.335028	-0.979718
C	5.644771	-1.407649	-0.154402
H	-2.700926	0.171356	-1.805313
H	-4.423220	-1.510037	-1.701743
H	-0.462564	-3.166653	0.257937
H	-5.462684	1.194514	-0.707350
H	-6.368277	-0.002899	-1.619573
H	-5.005123	0.823044	-2.366363
H	-4.329605	-2.161668	0.699692
H	-5.961149	-1.754754	0.199109
H	-5.051231	-0.616935	1.162506
H	-3.517501	0.879786	0.899644
H	-1.322077	-0.463489	1.063107
H	-0.121077	-1.740736	2.949706
H	0.459103	-3.357970	2.574992
H	-1.279278	-3.027949	2.579803
H	-1.477612	4.398430	-0.256239
H	3.797920	0.905758	-1.847517
H	4.874524	-2.955330	1.117854
H	0.450719	4.740183	1.270400
H	-0.149754	3.476982	2.342573
H	0.400332	3.076091	0.705909
H	-2.365074	4.785286	2.649367
H	-3.287148	5.257894	1.216247
H	-1.754271	6.044561	1.579556
H	6.683922	-1.675053	-0.020041

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	1.727816
S1	C15	1.752264
F2	C25	1.338484
O3	C11	1.211534
O4	C20	1.438340
O4	C17	1.335745
O5	C17	1.204495
N6	C17	1.363591
N6	H36	1.007228
N6	C10	1.443439
N7	H37	1.007408
N7	C12	1.440772
N7	C11	1.354236
N8	C19	1.372641
N8	C15	1.279734
C9	C10	1.536639
C9	H28	1.091817
C9	C13	1.524220
C9	C14	1.526444
C10	C11	1.531893
C10	H27	1.093431
C12	C16	1.523345
C12	C15	1.506101
C12	H29	1.093155
C13	H32	1.090793
C13	H31	1.090406
C13	H30	1.091776
C14	H33	1.090581
C14	H35	1.093825
C14	H34	1.090151
C16	H38	1.091210
C16	H40	1.089291
C16	H39	1.087454
C18	C21	1.390359
C18	C19	1.404692
C19	C22	1.393726
C20	H41	1.092619
C20	C24	1.515087
C20	C23	1.518036
C21	C25	1.376594
C21	H42	1.081521
C22	C26	1.379046
C22	H43	1.081449
C23	H44	1.090303
C23	H46	1.089341
C23	H45	1.091276
C24	H47	1.090925
C24	H49	1.089747
C24	H48	1.089864
C25	C26	1.393309
C26	H50	1.081385

Total SCF energy

	Value	Units
Total Energy	-1588.54950549	Eh
Nuclear Repulsion	2586.65665897	Eh
Electronic Energy	-4175.20616446	Eh
One Electron Energy	-7316.70300722	Eh
Two Electron Energy	3141.49684276	Eh
Potential Energy	-3171.41181369	Eh
Kinetic Energy	1582.86230820	Eh
Virial Ratio	2.00359298
Dispersion correction	-0.025322864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.65427	41.45805	-1.19623
y	12.64316	-11.65333	0.98983
z	14.90849	-13.34149	1.56701
μ [Debye]			5.60709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54950549	Eh
Final Single Point Energy	-1588.57482836
Nuclear Repulsion	2586.65665897	Eh
Dispersion correction	-0.025322864	Eh

Report data

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