benthiavalicarb_CONF13_gas

Title:	benthiavalicarb_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399514
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_CONF13_gas
S	0.961534	-0.325969	-0.677200
F	5.849757	1.187663	-1.214170
O	-2.112111	-2.240074	-1.701229
O	-1.527550	2.809213	-0.105359
O	-1.988426	1.153026	1.350287
N	-2.557014	1.008885	-0.852000
N	-1.488377	-1.500589	0.347686
N	2.042137	-2.220227	0.706075
C	-4.383753	-0.418781	0.134192
C	-3.222151	-0.285107	-0.866022
C	-2.220491	-1.446191	-0.792135
C	-0.418652	-2.445940	0.549631
C	-5.046355	-1.785121	-0.022218
C	-5.402306	0.694928	-0.079241
C	0.912016	-1.786632	0.294325
C	-0.475168	-3.069294	1.937605
C	-2.017549	1.616501	0.227612
C	2.679355	-0.322015	-0.509425
C	3.071587	-1.421398	0.271785
C	-0.841677	3.570448	0.906307
C	3.602816	0.581300	-1.021814
C	4.423686	-1.618424	0.544377
C	-0.927915	5.019701	0.471810
C	0.591238	3.091536	1.049213
C	4.927836	0.346079	-0.731463
C	5.353106	-0.731545	0.041184
H	-3.656567	-0.368569	-1.864525
H	-3.999285	-0.340425	1.152811
H	-0.541001	-3.229691	-0.202618
H	-4.370564	-2.607218	0.213094
H	-5.410699	-1.939119	-1.039784
H	-5.900715	-1.867585	0.649665
H	-4.974106	1.685309	0.069219
H	-6.230483	0.591324	0.622288
H	-5.821828	0.658078	-1.087485
H	-2.445762	1.474108	-1.736023
H	-1.622805	-0.773453	1.041285
H	-1.416624	-3.601738	2.064230
H	-0.400144	-2.309790	2.716268
H	0.344927	-3.769917	2.075655
H	-1.363964	3.443624	1.857508
H	3.311434	1.428238	-1.627788
H	4.729815	-2.463635	1.145214
H	-1.963022	5.345669	0.371861
H	-0.448427	5.655915	1.215332
H	-0.422863	5.181796	-0.481359
H	0.642020	2.053099	1.371804
H	1.108766	3.695142	1.795387
H	1.133586	3.188800	0.107381
H	6.408615	-0.862961	0.235935

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	1.725999
S1	C15	1.754950
F2	C25	1.338360
O3	C11	1.211796
O4	C20	1.439920
O4	C17	1.331740
O5	C17	1.214931
N6	C10	1.454998
N6	C17	1.351215
N6	H36	1.005140
N7	H37	1.013843
N7	C11	1.355781
N7	C12	1.441798
N8	C15	1.278560
N8	C19	1.373500
C9	C10	1.538706
C9	C13	1.526562
C9	H28	1.091577
C9	C14	1.524254
C10	H27	1.092104
C10	C11	1.535219
C12	C16	1.522575
C12	C15	1.506833
C12	H29	1.093212
C13	H30	1.089912
C13	H31	1.091743
C13	H32	1.090027
C14	H33	1.089151
C14	H35	1.092663
C14	H34	1.090300
C16	H40	1.087422
C16	H39	1.090317
C16	H38	1.088977
C18	C21	1.389712
C18	C19	1.404556
C19	C22	1.393304
C20	C24	1.517572
C20	C23	1.515440
C20	H41	1.092544
C21	C25	1.376703
C21	H42	1.081394
C22	C26	1.379703
C22	H43	1.081250
C23	H44	1.089813
C23	H46	1.090818
C23	H45	1.089726
C24	H47	1.088575
C24	H48	1.090390
C24	H49	1.091169
C25	C26	1.392520
C26	H50	1.081341

Total SCF energy

	Value	Units
Total Energy	-1588.54908555	Eh
Nuclear Repulsion	2663.03703379	Eh
Electronic Energy	-4251.58611933	Eh
One Electron Energy	-7469.48271778	Eh
Two Electron Energy	3217.89659845	Eh
Potential Energy	-3171.41324906	Eh
Kinetic Energy	1582.86416352	Eh
Virial Ratio	2.00359154
Dispersion correction	-0.027755071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.65389	36.05033	-0.60356
y	8.14912	-6.96351	1.18562
z	11.68941	-11.21791	0.47150
μ [Debye]			3.58771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54908555	Eh
Final Single Point Energy	-1588.57684062
Nuclear Repulsion	2663.03703379	Eh
Dispersion correction	-0.027755071	Eh

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