benthiavalicarb_CONF227_gas

Title:	benthiavalicarb_CONF227_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399489
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_CONF227_gas
S	2.449949	-3.005960	-1.546368
F	7.305328	-1.688548	-0.478952
O	-1.655211	-0.107723	-1.583543
O	-4.796173	2.645327	-0.048325
O	-4.099165	1.782785	1.917916
N	-2.801315	1.707402	0.049067
N	-0.809395	-1.292539	0.150752
N	1.919914	-1.252223	0.267254
C	-0.498958	1.670407	0.997443
C	-1.769907	0.878651	0.606867
C	-1.419405	-0.212963	-0.398440
C	-0.128596	-2.281967	-0.638458
C	-0.818853	2.688029	2.085309
C	0.158506	2.345348	-0.200662
C	1.360848	-2.072762	-0.540817
C	-0.517746	-3.696904	-0.212711
C	-3.919751	2.021626	0.747045
C	3.780037	-2.198391	-0.795549
C	3.289159	-1.289879	0.154095
C	-6.029746	3.090943	0.531656
C	5.139370	-2.355923	-1.031718
C	4.185263	-0.516731	0.888293
C	-7.016740	3.209242	-0.612416
C	-5.830693	4.407757	1.260509
C	5.988808	-1.571746	-0.283577
C	5.539242	-0.659591	0.667679
H	-2.167379	0.414499	1.514484
H	0.216547	0.947468	1.405606
H	-0.435811	-2.126916	-1.675043
H	0.095641	3.172454	2.430022
H	-1.303286	2.229408	2.947249
H	-1.481780	3.469241	1.712438
H	1.033152	2.911453	0.120791
H	-0.523911	3.048181	-0.681191
H	0.494433	1.631714	-0.952485
H	-2.819544	1.795308	-0.955583
H	-0.540751	-1.234597	1.120142
H	-0.036271	-4.448491	-0.837941
H	-1.595306	-3.823663	-0.301031
H	-0.229282	-3.891007	0.821013
H	-6.382482	2.337303	1.240201
H	5.527040	-3.052320	-1.762394
H	3.811502	0.186508	1.619534
H	-7.142274	2.258331	-1.129842
H	-7.991287	3.513303	-0.230605
H	-6.695138	3.955160	-1.340573
H	-5.131543	4.304260	2.088594
H	-6.780120	4.752643	1.671547
H	-5.460754	5.178215	0.582176
H	6.258339	-0.072221	1.221767

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	1.727724
S1	C15	1.751608
F2	C25	1.336054
O3	C11	1.212909
O4	C20	1.434104
O4	C17	1.337809
O5	C17	1.208376
N6	C10	1.435887
N6	H36	1.008653
N6	C17	1.355289
N7	C11	1.356174
N7	H37	1.007593
N7	C12	1.437118
N8	C19	1.374429
N8	C15	1.280163
C9	H28	1.095986
C9	C14	1.524224
C9	C10	1.547494
C9	C13	1.523594
C10	H27	1.094162
C10	C11	1.524833
C12	C15	1.507231
C12	C16	1.527987
C12	H29	1.092214
C13	H32	1.090320
C13	H31	1.089931
C13	H30	1.090777
C14	H34	1.091135
C14	H33	1.090327
C14	H35	1.089660
C16	H40	1.090630
C16	H38	1.089777
C16	H39	1.088579
C18	C19	1.402918
C18	C21	1.388661
C19	C22	1.392770
C20	H41	1.092901
C20	C23	1.515603
C20	C24	1.518173
C21	H42	1.081270
C21	C25	1.377023
C22	H43	1.081183
C22	C26	1.379253
C23	H44	1.089826
C23	H45	1.089942
C23	H46	1.090887
C24	H47	1.088691
C24	H48	1.090555
C24	H49	1.091144
C25	C26	1.392489
C26	H50	1.081257

Total SCF energy

	Value	Units
Total Energy	-1588.55035684	Eh
Nuclear Repulsion	2500.04287283	Eh
Electronic Energy	-4088.59322968	Eh
One Electron Energy	-7143.54230173	Eh
Two Electron Energy	3054.94907206	Eh
Potential Energy	-3171.42655512	Eh
Kinetic Energy	1582.87619827	Eh
Virial Ratio	2.00358471
Dispersion correction	-0.024894642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.03599	44.40850	0.37251
y	27.57624	-28.17394	-0.59770
z	10.36014	-10.21808	0.14206
μ [Debye]			1.82620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55035684	Eh
Final Single Point Energy	-1588.57525149
Nuclear Repulsion	2500.04287283	Eh
Dispersion correction	-0.024894642	Eh

Report data

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