benthiavalicarb_CONF192_gas

Title:	benthiavalicarb_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399499
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_CONF192_gas
S	2.143723	-2.536922	-1.984044
F	6.972593	-1.312543	-0.686688
O	-0.986428	0.164797	-1.409915
O	-4.206381	3.234801	-0.437041
O	-4.278690	2.108035	1.521387
N	-2.666684	1.709965	-0.025469
N	-1.173826	-1.536682	0.048392
N	1.631350	-1.632475	0.372518
C	-1.027666	1.201076	1.761101
C	-2.018666	0.654086	0.703988
C	-1.340585	-0.245283	-0.324049
C	-0.400828	-2.445869	-0.756030
C	0.147781	1.942059	1.137142
C	-0.545481	0.127253	2.732055
C	1.072098	-2.136427	-0.661418
C	-0.664148	-3.883785	-0.318226
C	-3.765346	2.334282	0.450273
C	3.471219	-1.966241	-1.035998
C	2.988489	-1.512525	0.201032
C	-5.350160	4.023879	-0.085037
C	4.819831	-1.910843	-1.364599
C	3.881147	-0.990787	1.135077
C	-5.960460	4.486685	-1.393418
C	-4.941493	5.184792	0.804464
C	5.666280	-1.387945	-0.412652
C	5.223655	-0.929509	0.825798
H	-2.784295	0.080871	1.237430
H	-1.621635	1.916174	2.337184
H	-0.715104	-2.325733	-1.795412
H	0.729367	2.443373	1.911831
H	-0.181320	2.706406	0.433298
H	0.821727	1.264873	0.609998
H	-1.379400	-0.435790	3.159652
H	-0.019005	0.589701	3.567672
H	0.151275	-0.568920	2.262809
H	-2.323712	1.918520	-0.950348
H	-1.349201	-1.792170	1.006119
H	-0.099148	-4.583731	-0.931565
H	-1.722440	-4.124095	-0.416579
H	-0.362197	-4.036996	0.719020
H	-6.067373	3.395745	0.449662
H	5.201361	-2.254489	-2.316118
H	3.512225	-0.637961	2.088458
H	-6.244063	3.641919	-2.021068
H	-6.857753	5.073819	-1.198092
H	-5.267165	5.113301	-1.956213
H	-4.524499	4.836651	1.748032
H	-5.810932	5.801361	1.035418
H	-4.205125	5.818134	0.307191
H	5.939162	-0.528740	1.530719

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	1.748747
S1	C18	1.728211
F2	C25	1.336875
O3	C11	1.213548
O4	C20	1.433451
O4	C17	1.338945
O5	C17	1.209130
N6	C10	1.437677
N6	H36	1.008229
N6	C17	1.350245
N7	C11	1.354338
N7	H37	1.006614
N7	C12	1.439181
N8	C15	1.278966
N8	C19	1.373179
C9	C10	1.548795
C9	H28	1.093634
C9	C14	1.525893
C9	C13	1.523173
C10	H27	1.095136
C10	C11	1.524965
C12	H29	1.092482
C12	C15	1.508051
C12	C16	1.525979
C13	H32	1.091176
C13	H31	1.089922
C13	H30	1.090734
C14	H35	1.091017
C14	H34	1.090546
C14	H33	1.093287
C16	H40	1.091113
C16	H38	1.088731
C16	H39	1.089681
C18	C21	1.389173
C18	C19	1.403257
C19	C22	1.393373
C20	C23	1.516086
C20	C24	1.518532
C20	H41	1.093092
C21	H42	1.081224
C21	C25	1.376990
C22	C26	1.379035
C22	H43	1.081446
C23	H45	1.089960
C23	H44	1.089956
C23	H46	1.090891
C24	H49	1.091165
C24	H47	1.088764
C24	H48	1.090606
C25	C26	1.392781
C26	H50	1.081425

Total SCF energy

	Value	Units
Total Energy	-1588.54967731	Eh
Nuclear Repulsion	2530.71117520	Eh
Electronic Energy	-4119.26085251	Eh
One Electron Energy	-7205.07855617	Eh
Two Electron Energy	3085.81770366	Eh
Potential Energy	-3171.41423487	Eh
Kinetic Energy	1582.86455756	Eh
Virial Ratio	2.00359167
Dispersion correction	-0.025932554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.58467	39.60116	0.01649
y	22.35689	-23.22619	-0.86930
z	13.99694	-13.89590	0.10105
μ [Debye]			2.22486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54967731	Eh
Final Single Point Energy	-1588.57560986
Nuclear Repulsion	2530.7111752	Eh
Dispersion correction	-0.025932554	Eh

Report data

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