benthiavalicarb_CONF430_gas

Title:	benthiavalicarb_CONF430_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399456
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_CONF430_gas
S	2.498132	-1.946133	-2.119916
F	6.880214	-1.275739	0.491622
O	-0.564094	0.463569	-1.249252
O	-3.408013	3.584610	-0.030303
O	-4.578264	1.770941	0.635974
N	-2.322036	1.701418	0.337240
N	-1.204353	-1.605783	-0.649407
N	1.471028	-1.943876	0.244287
C	-1.651445	-0.059474	1.955097
C	-2.169992	0.288180	0.540000
C	-1.233319	-0.254885	-0.538305
C	-0.239042	-2.250396	-1.502143
C	-2.654784	0.367763	3.019582
C	-0.277087	0.540396	2.226128
C	1.163425	-2.033474	-0.993769
C	-0.539686	-3.742672	-1.597079
C	-3.536228	2.303108	0.334517
C	3.570511	-1.762842	-0.778507
C	2.824235	-1.779837	0.410509
C	-4.588847	4.398290	-0.065330
C	4.949597	-1.596906	-0.780307
C	3.479359	-1.624163	1.630054
C	-5.342924	4.186827	-1.366002
C	-4.119490	5.830324	0.102679
C	5.554746	-1.445652	0.446972
C	4.848383	-1.456626	1.646898
H	-3.151306	-0.180567	0.415100
H	-1.556369	-1.150588	2.009627
H	-0.316744	-1.808694	-2.498925
H	-2.329429	0.025796	4.002839
H	-3.649357	-0.037043	2.832973
H	-2.745282	1.453140	3.064507
H	0.057949	0.275819	3.229852
H	-0.308053	1.629700	2.171977
H	0.477856	0.181768	1.527257
H	-1.551447	2.180771	-0.102940
H	-1.637532	-2.163066	0.067696
H	-0.460987	-4.219125	-0.618720
H	0.169108	-4.235458	-2.260558
H	-1.542290	-3.907246	-1.991532
H	-5.234303	4.124957	0.773315
H	5.531971	-1.577770	-1.691223
H	2.907872	-1.631822	2.548032
H	-6.218955	4.835605	-1.398810
H	-4.715136	4.428339	-2.225274
H	-5.689456	3.159301	-1.463484
H	-3.576527	5.964138	1.038292
H	-4.976719	6.503380	0.114450
H	-3.467142	6.133858	-0.717420
H	5.382022	-1.330113	2.578932

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	1.727128
S1	C15	1.748507
F2	C25	1.337060
O3	C11	1.212223
O4	C17	1.338574
O4	C20	1.434458
O5	C17	1.208270
N6	H36	1.008635
N6	C10	1.435782
N6	C17	1.355102
N7	C11	1.355768
N7	C12	1.440316
N7	H37	1.006203
N8	C19	1.373211
N8	C15	1.278839
C9	C13	1.523925
C9	H28	1.096605
C9	C10	1.546691
C9	C14	1.523864
C10	C11	1.528076
C10	H27	1.094669
C12	H29	1.093029
C12	C16	1.525217
C12	C15	1.507452
C13	H30	1.090684
C13	H32	1.090069
C13	H31	1.089893
C14	H35	1.089483
C14	H33	1.090739
C14	H34	1.091089
C16	H39	1.088775
C16	H38	1.091049
C16	H40	1.089905
C18	C19	1.403914
C18	C21	1.389034
C19	C22	1.393094
C20	C23	1.518254
C20	C24	1.516326
C20	H41	1.093000
C21	H42	1.081339
C21	C25	1.376698
C22	H43	1.081360
C22	C26	1.379340
C23	H45	1.091235
C23	H44	1.090605
C23	H46	1.088759
C24	H47	1.089994
C24	H48	1.089947
C24	H49	1.090987
C25	C26	1.392441
C26	H50	1.081417

Total SCF energy

	Value	Units
Total Energy	-1588.54899543	Eh
Nuclear Repulsion	2534.16521656	Eh
Electronic Energy	-4122.71421198	Eh
One Electron Energy	-7212.11306303	Eh
Two Electron Energy	3089.39885104	Eh
Potential Energy	-3171.41371257	Eh
Kinetic Energy	1582.86471714	Eh
Virial Ratio	2.00359113
Dispersion correction	-0.025612234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.18151	43.15347	-0.02803
y	18.91342	-19.78481	-0.87140
z	10.41192	-10.45217	-0.04025
μ [Debye]			2.21842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54899543	Eh
Final Single Point Energy	-1588.57460766
Nuclear Repulsion	2534.16521656	Eh
Dispersion correction	-0.025612234	Eh

Report data

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