benthiavalicarb_CONF474_water

Title:	benthiavalicarb_CONF474_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399264
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_CONF474_water
S	2.433626	-2.746131	-0.554807
F	6.687991	0.134502	-0.359346
O	-2.893856	-2.404579	-1.213540
O	-1.907427	2.785493	0.883509
O	-2.056028	2.245904	-1.305365
N	-2.823570	0.860476	0.328230
N	-1.295677	-1.325108	-0.043243
N	1.299436	-0.544882	0.155900
C	-4.821521	-0.503691	-0.154233
C	-3.372751	-0.156204	-0.532147
C	-2.498589	-1.407504	-0.615015
C	-0.319153	-2.384288	-0.108524
C	-5.715948	0.719529	-0.302276
C	-4.938940	-1.110335	1.240061
C	1.048609	-1.768728	-0.133487
C	-0.454455	-3.369609	1.051750
C	-2.247894	1.990909	-0.130377
C	3.440562	-1.360921	-0.321161
C	2.645042	-0.270964	0.060142
C	-1.158258	3.989843	0.608502
C	4.817191	-1.256734	-0.473470
C	3.243993	0.963676	0.301531
C	0.309818	3.659474	0.424545
C	-1.398824	4.908572	1.786222
C	5.362976	-0.017465	-0.226221
C	4.610658	1.088587	0.158088
H	-3.386424	0.244538	-1.549550
H	-5.154215	-1.250322	-0.878248
H	-0.466346	-2.927700	-1.045157
H	-6.758411	0.451360	-0.126676
H	-5.648404	1.145453	-1.304878
H	-5.455104	1.502715	0.411526
H	-4.303825	-1.988702	1.367564
H	-5.966365	-1.425252	1.425259
H	-4.682055	-0.395670	2.025460
H	-2.962938	0.771749	1.324813
H	-1.031094	-0.471427	0.425666
H	-0.276229	-2.875146	2.006363
H	0.252475	-4.193478	0.953328
H	-1.457710	-3.793780	1.059389
H	-1.553321	4.455664	-0.296660
H	5.435671	-2.093403	-0.770360
H	2.642468	1.812818	0.597796
H	0.478604	2.980866	-0.411529
H	0.866905	4.574311	0.221117
H	0.725338	3.208376	1.327291
H	-1.028480	4.473593	2.715926
H	-2.458187	5.136459	1.906582
H	-0.874027	5.849950	1.625458
H	5.100962	2.035759	0.338879

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	1.728386
S1	C15	1.746740
F2	C25	1.340329
O3	C11	1.228262
O4	C20	1.444764
O4	C17	1.332384
O5	C17	1.217552
N6	C17	1.348926
N6	H36	1.010185
N6	C10	1.440655
N7	H37	1.009282
N7	C11	1.334432
N7	C12	1.442124
N8	C19	1.376538
N8	C15	1.282364
C9	C10	1.537043
C9	H28	1.091944
C9	C14	1.525077
C9	C13	1.522558
C10	C11	1.528652
C10	H27	1.093568
C12	C16	1.528202
C12	C15	1.500103
C12	H29	1.092815
C13	H30	1.090632
C13	H32	1.091299
C13	H31	1.091414
C14	H35	1.092514
C14	H34	1.090446
C14	H33	1.091401
C16	H39	1.090045
C16	H38	1.089745
C16	H40	1.089266
C18	C21	1.388942
C18	C19	1.402230
C19	C22	1.393322
C20	C24	1.512931
C20	H41	1.091963
C20	C23	1.515992
C21	C25	1.376518
C21	H42	1.081978
C22	C26	1.379838
C22	H43	1.081965
C23	H46	1.091374
C23	H45	1.090255
C23	H44	1.089962
C24	H48	1.090261
C24	H49	1.089702
C24	H47	1.091197
C25	C26	1.391771
C26	H50	1.081766

Solvation input


CPCM Dielectric	-0.04649939Eh
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	-1588.57271510	Eh
Nuclear Repulsion	2572.20599741	Eh
Electronic Energy	-4160.77871251	Eh
One Electron Energy	-7287.84809074	Eh
Two Electron Energy	3127.06937824	Eh
Potential Energy	-3171.38359037	Eh
Kinetic Energy	1582.81087527	Eh
Virial Ratio	2.00364026
Dispersion correction	-0.025751531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.01054	42.55169	0.54116
y	15.90363	-15.25910	0.64453
z	12.82358	-10.37890	2.44468
μ [Debye]			6.57178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5727151	Eh
Final Single Point Energy	-1588.59846663
CPCM Dielectric	-0.04649939	Eh
Nuclear Repulsion	2572.20599741	Eh
Dispersion correction	-0.025751531	Eh

Report data

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