benthiavalicarb_CONF551_water

Title:	benthiavalicarb_CONF551_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399262
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_CONF551_water
S	2.099669	-2.855247	-0.113716
F	6.432855	-0.330017	-1.267097
O	-1.677065	-1.747370	-1.745925
O	-2.073631	2.900898	0.949574
O	-1.068306	1.986802	-0.856130
N	-2.950282	1.091105	0.022206
N	-1.522855	-1.221608	0.439843
N	1.189109	-0.469611	0.228958
C	-4.460631	-0.543975	-1.047481
C	-3.044656	0.057838	-0.979666
C	-2.005016	-1.044447	-0.795381
C	-0.503367	-2.194196	0.741845
C	-5.484955	0.531426	-1.391530
C	-4.866040	-1.308453	0.208233
C	0.847528	-1.703124	0.290215
C	-0.483394	-2.479391	2.239402
C	-1.954947	1.998704	-0.020674
C	3.184176	-1.535509	-0.378628
C	2.504054	-0.330682	-0.148052
C	-1.080635	3.948278	1.050855
C	4.519669	-1.568811	-0.760627
C	3.178029	0.878873	-0.305259
C	0.163475	3.434556	1.746307
C	-1.739174	5.076304	1.813936
C	5.142801	-0.349739	-0.902301
C	4.504325	0.867556	-0.684490
H	-2.839791	0.493245	-1.961508
H	-4.430946	-1.253275	-1.878600
H	-0.735956	-3.122142	0.214525
H	-5.630292	1.237395	-0.571685
H	-6.452959	0.074067	-1.598390
H	-5.190330	1.099052	-2.275442
H	-4.220089	-2.164932	0.400239
H	-5.880075	-1.692851	0.093252
H	-4.863308	-0.677818	1.100192
H	-3.691061	1.202673	0.698664
H	-1.780043	-0.566677	1.163733
H	-0.274788	-1.573046	2.808473
H	0.281702	-3.215498	2.480771
H	-1.444931	-2.880272	2.557997
H	-0.829778	4.293589	0.045894
H	5.052448	-2.493643	-0.938063
H	2.662934	1.814089	-0.129477
H	-0.066301	3.071253	2.748883
H	0.648463	2.632878	1.190616
H	0.884504	4.246733	1.842386
H	-1.998364	4.776377	2.830320
H	-2.641936	5.425718	1.313109
H	-1.050836	5.918141	1.880671
H	5.051096	1.792216	-0.812058

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	1.728595
S1	C15	1.748830
F2	C25	1.340785
O3	C11	1.226860
O4	C20	1.446825
O4	C17	1.330196
O5	C17	1.218302
N6	H36	1.009354
N6	C17	1.347689
N6	C10	1.442323
N7	H37	1.009503
N7	C11	1.337776
N7	C12	1.441003
N8	C19	1.374961
N8	C15	1.281399
C9	C14	1.524992
C9	C10	1.540053
C9	H28	1.093045
C9	C13	1.524499
C10	C11	1.526383
C10	H27	1.093418
C12	C16	1.524602
C12	C15	1.506665
C12	H29	1.092359
C13	H31	1.090413
C13	H32	1.091010
C13	H30	1.091632
C14	H35	1.092382
C14	H33	1.089805
C14	H34	1.090527
C16	H38	1.090330
C16	H39	1.088800
C16	H40	1.089386
C18	C19	1.402619
C18	C21	1.389451
C19	C22	1.393549
C20	C24	1.512749
C20	H41	1.091840
C20	C23	1.515049
C21	C25	1.376409
C21	H42	1.081966
C22	C26	1.379495
C22	H43	1.082059
C23	H46	1.090296
C23	H45	1.089355
C23	H44	1.090846
C24	H47	1.090950
C24	H48	1.089907
C24	H49	1.089473
C25	C26	1.391726
C26	H50	1.081771

Solvation input


CPCM Dielectric	-0.05948131Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1588.57198834	Eh
Nuclear Repulsion	2611.23313093	Eh
Electronic Energy	-4199.80511927	Eh
One Electron Energy	-7367.78962870	Eh
Two Electron Energy	3167.98450944	Eh
Potential Energy	-3171.38075877	Eh
Kinetic Energy	1582.80877043	Eh
Virial Ratio	2.00364113
Dispersion correction	-0.026533651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.54965	41.69015	-1.85950
y	17.30525	-16.80844	0.49681
z	14.85068	-11.73068	3.12001
μ [Debye]			9.31804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57198834	Eh
Final Single Point Energy	-1588.59852199
CPCM Dielectric	-0.05948131	Eh
Nuclear Repulsion	2611.23313093	Eh
Dispersion correction	-0.026533651	Eh

Report data

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