benthiavalicarb_CONF53_gas

Title:	benthiavalicarb_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399449
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_CONF53_gas
S	1.391528	-1.980657	-1.207872
F	5.815435	0.587764	-1.759845
O	-1.683887	-1.974940	-1.681307
O	-1.360928	2.831705	0.301058
O	-2.228289	1.152415	1.524472
N	-2.364643	1.174936	-0.750546
N	-1.621233	-1.446755	0.512119
N	1.477182	-0.966819	1.161793
C	-4.359345	-0.275942	-0.241752
C	-3.019716	-0.105055	-0.974674
C	-2.044167	-1.270882	-0.759143
C	-0.536283	-2.353189	0.825409
C	-4.979846	-1.618178	-0.619097
C	-5.305727	0.868811	-0.583577
C	0.774369	-1.731929	0.408712
C	-0.544861	-2.682585	2.308890
C	-2.000223	1.674412	0.450995
C	2.736915	-0.977444	-0.810410
C	2.594063	-0.512857	0.507162
C	-0.768159	3.435102	1.465800
C	3.821565	-0.616537	-1.602124
C	3.557627	0.342800	1.039706
C	-0.638016	4.912214	1.154525
C	0.568325	2.781142	1.767098
C	4.751994	0.222701	-1.034082
C	4.638290	0.710922	0.266179
H	-3.239881	-0.126659	-2.044405
H	-4.189496	-0.269469	0.836467
H	-0.689467	-3.269503	0.252223
H	-5.950814	-1.734351	-0.136972
H	-4.362981	-2.462243	-0.310456
H	-5.135309	-1.697676	-1.697222
H	-6.262042	0.735438	-0.077088
H	-5.507025	0.908203	-1.656871
H	-4.909935	1.837390	-0.281561
H	-2.022071	1.659199	-1.562626
H	-1.841483	-0.729939	1.194946
H	-1.497490	-3.134916	2.582088
H	-0.390740	-1.790591	2.914316
H	0.250502	-3.386032	2.548712
H	-1.441194	3.298850	2.315440
H	3.943227	-0.971908	-2.616111
H	3.448353	0.706424	2.052242
H	-0.216165	5.433466	2.013598
H	0.021462	5.083725	0.303076
H	-1.606664	5.360995	0.935612
H	0.464807	1.716991	1.977846
H	1.016353	3.248775	2.644736
H	1.262069	2.900349	0.933517
H	5.401338	1.371291	0.654695

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	1.748169
S1	C18	1.724668
F2	C25	1.338249
O3	C11	1.214860
O4	C20	1.439475
O4	C17	1.330604
O5	C17	1.215256
N6	C10	1.455243
N6	H36	1.005654
N6	C17	1.351288
N7	H37	1.014193
N7	C11	1.351263
N7	C12	1.448064
N8	C19	1.371877
N8	C15	1.283149
C9	C10	1.536549
C9	H28	1.091534
C9	C13	1.526109
C9	C14	1.524120
C10	H27	1.092366
C10	C11	1.535351
C12	H29	1.091622
C12	C16	1.519635
C12	C15	1.509109
C13	H32	1.092173
C13	H31	1.090058
C13	H30	1.090284
C14	H35	1.089041
C14	H34	1.092718
C14	H33	1.090348
C16	H39	1.089012
C16	H40	1.088556
C16	H38	1.089377
C18	C19	1.404366
C18	C21	1.390514
C19	C22	1.394348
C20	H41	1.092442
C20	C23	1.515153
C20	C24	1.518102
C21	C25	1.375751
C21	H42	1.081323
C22	C26	1.379018
C22	H43	1.081384
C23	H44	1.089802
C23	H45	1.090547
C23	H46	1.089773
C24	H48	1.090715
C24	H47	1.089747
C24	H49	1.091031
C25	C26	1.393545
C26	H50	1.081330

Total SCF energy

	Value	Units
Total Energy	-1588.54827878	Eh
Nuclear Repulsion	2667.50928956	Eh
Electronic Energy	-4256.05756834	Eh
One Electron Energy	-7478.83349107	Eh
Two Electron Energy	3222.77592273	Eh
Potential Energy	-3171.42067777	Eh
Kinetic Energy	1582.87239899	Eh
Virial Ratio	2.00358581
Dispersion correction	-0.027722733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.49975	35.99697	-0.50278
y	12.69532	-11.80318	0.89215
z	14.60608	-14.16937	0.43671
μ [Debye]			2.82978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54827878	Eh
Final Single Point Energy	-1588.57600152
Nuclear Repulsion	2667.50928956	Eh
Dispersion correction	-0.027722733	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License