benthiavalicarb_CONF68_gas

Title:	benthiavalicarb_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399417
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_CONF68_gas
S	1.701009	-1.175197	-1.107065
F	6.520041	-2.254456	-2.552566
O	-2.238378	-1.819353	0.425525
O	-3.702358	2.723637	1.585943
O	-1.764421	2.607976	0.433587
N	-3.411638	1.068926	0.153653
N	-0.595156	-0.254771	0.376464
N	2.707257	-1.416074	1.260527
C	-3.605114	-0.498621	-1.736453
C	-2.673900	0.229836	-0.767566
C	-1.823238	-0.741292	0.060787
C	0.290876	-0.913039	1.307015
C	-2.789051	-1.307086	-2.741136
C	-4.514273	0.484237	-2.467535
C	1.615356	-1.166114	0.644071
C	0.449181	-0.133461	2.606564
C	-2.863279	2.175713	0.707986
C	3.378899	-1.565348	-0.978070
C	3.733106	-1.651962	0.378103
C	-3.302051	3.938826	2.242144
C	4.306558	-1.765650	-1.993165
C	5.048670	-1.953836	0.723823
C	-4.129426	4.020552	3.508829
C	-3.520536	5.132289	1.330335
C	5.594530	-2.058691	-1.606408
C	5.980783	-2.157937	-0.272254
H	-2.021841	0.886022	-1.350988
H	-4.221389	-1.197032	-1.160645
H	-0.156406	-1.886543	1.525493
H	-2.137237	-0.657368	-3.330105
H	-3.449149	-1.823254	-3.438444
H	-2.171121	-2.064591	-2.261414
H	-5.151415	1.053461	-1.791932
H	-5.166152	-0.048023	-3.160793
H	-3.931550	1.200764	-3.050728
H	-4.258570	0.700926	0.556335
H	-0.428068	0.724995	0.190587
H	1.135972	-0.643963	3.277829
H	-0.517222	-0.038619	3.099685
H	0.842172	0.866494	2.420774
H	-2.242203	3.869535	2.500387
H	4.045090	-1.698985	-3.040322
H	5.324503	-2.024351	1.766894
H	-3.857927	4.913419	4.071403
H	-5.195018	4.079827	3.283383
H	-3.961941	3.157041	4.152071
H	-2.906512	5.070501	0.433521
H	-3.250416	6.050863	1.852143
H	-4.567547	5.212387	1.034100
H	7.008400	-2.394047	-0.032383

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	1.753253
S1	C18	1.727476
F2	C25	1.337950
O3	C11	1.211442
O4	C20	1.437891
O4	C17	1.332322
O5	C17	1.212285
N6	C10	1.448093
N6	H36	1.007408
N6	C17	1.353869
N7	H37	1.011143
N7	C11	1.358138
N7	C12	1.443709
N8	C19	1.373565
N8	C15	1.278572
C9	H28	1.095047
C9	C10	1.528578
C9	C14	1.525471
C9	C13	1.526094
C10	H27	1.093683
C10	C11	1.533911
C12	C15	1.502594
C12	C16	1.523690
C12	H29	1.093391
C13	H30	1.092648
C13	H31	1.090136
C13	H32	1.088937
C14	H35	1.092287
C14	H33	1.089222
C14	H34	1.090346
C16	H40	1.090353
C16	H38	1.087608
C16	H39	1.089081
C18	C21	1.389637
C18	C19	1.404340
C19	C22	1.393327
C20	H41	1.093055
C20	C23	1.515163
C20	C24	1.517724
C21	C25	1.376345
C21	H42	1.081364
C22	H43	1.081228
C22	C26	1.379370
C23	H46	1.089708
C23	H45	1.090791
C23	H44	1.089685
C24	H48	1.090425
C24	H49	1.091056
C24	H47	1.088632
C25	C26	1.392483
C26	H50	1.081334

Total SCF energy

	Value	Units
Total Energy	-1588.55174020	Eh
Nuclear Repulsion	2522.83131765	Eh
Electronic Energy	-4111.38305784	Eh
One Electron Energy	-7189.10934448	Eh
Two Electron Energy	3077.72628664	Eh
Potential Energy	-3171.42456189	Eh
Kinetic Energy	1582.87282169	Eh
Virial Ratio	2.00358773
Dispersion correction	-0.024420076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.43592	44.44744	-0.98848
y	24.51755	-23.42689	1.09066
z	9.56894	-9.27162	0.29732
μ [Debye]			3.81695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5517402	Eh
Final Single Point Energy	-1588.57616027
Nuclear Repulsion	2522.83131765	Eh
Dispersion correction	-0.024420076	Eh

Report data

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