benthiavalicarb_CONF299_gas

Title:	benthiavalicarb_CONF299_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399480
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_CONF299_gas
S	2.480151	-3.158114	-1.010385
F	7.429854	-1.759319	-0.870159
O	-2.101743	-0.590030	-1.134618
O	-5.051945	2.421582	0.134089
O	-3.734187	2.431032	1.967290
N	-2.971450	1.711462	-0.054037
N	-0.536261	-0.904537	0.467521
N	2.162093	-0.959021	0.294597
C	-0.522198	2.130312	0.093109
C	-1.716148	1.204389	0.424750
C	-1.490704	-0.185384	-0.167153
C	0.021806	-2.114615	-0.075424
C	-0.704585	3.493570	0.748592
C	-0.299393	2.274323	-1.407761
C	1.513071	-1.948822	-0.194112
C	-0.337833	-3.337634	0.768573
C	-3.908670	2.203569	0.793594
C	3.888740	-2.220418	-0.656973
C	3.510202	-1.071503	0.053159
C	-6.181839	2.890558	0.882911
C	5.212954	-2.480322	-0.985201
C	4.484269	-0.156627	0.445369
C	-6.829730	1.748428	1.646521
C	-7.127528	3.511589	-0.126578
C	6.143102	-1.550302	-0.577136
C	5.804583	-0.398320	0.128230
H	-1.781576	1.120227	1.513841
H	0.373867	1.666231	0.521374
H	-0.398831	-2.245197	-1.075614
H	0.184400	4.107309	0.597693
H	-0.881200	3.412565	1.821077
H	-1.549694	4.028899	0.315036
H	-0.071686	1.324741	-1.892695
H	0.538152	2.944782	-1.602236
H	-1.176705	2.700882	-1.896893
H	-3.274688	1.382841	-0.958370
H	0.000722	-0.454542	1.192073
H	0.061726	-4.254970	0.335825
H	-1.420573	-3.435032	0.824948
H	0.054795	-3.243586	1.781125
H	-5.848097	3.654716	1.589832
H	5.514883	-3.362005	-1.533467
H	4.196486	0.731921	0.990072
H	-6.152509	1.324230	2.385636
H	-7.711812	2.109737	2.176385
H	-7.149322	0.956799	0.967092
H	-7.478325	2.773124	-0.848727
H	-6.650880	4.325257	-0.672887
H	-7.999582	3.918312	0.385220
H	6.581927	0.295208	0.417729

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	1.728669
S1	C15	1.750409
F2	C25	1.336144
O3	C11	1.213711
O4	C17	1.337742
O4	C20	1.434341
O5	C17	1.208200
N6	C17	1.356108
N6	C10	1.436016
N6	H36	1.008843
N7	C11	1.353127
N7	H37	1.007880
N7	C12	1.438929
N8	C19	1.374170
N8	C15	1.280536
C9	C14	1.524136
C9	H28	1.096227
C9	C10	1.546879
C9	C13	1.523613
C10	C11	1.527299
C10	H27	1.094296
C12	C16	1.528871
C12	C15	1.505140
C12	H29	1.092871
C13	H31	1.089944
C13	H32	1.090301
C13	H30	1.090752
C14	H34	1.090329
C14	H33	1.090283
C14	H35	1.091274
C16	H40	1.090075
C16	H38	1.090148
C16	H39	1.088573
C18	C19	1.402706
C18	C21	1.388822
C19	C22	1.392707
C20	H41	1.093187
C20	C24	1.516270
C20	C23	1.518988
C21	C25	1.377182
C21	H42	1.081259
C22	H43	1.081221
C22	C26	1.379211
C23	H44	1.088514
C23	H45	1.090582
C23	H46	1.091073
C24	H49	1.089880
C24	H48	1.089818
C24	H47	1.090820
C25	C26	1.392551
C26	H50	1.081228

Total SCF energy

	Value	Units
Total Energy	-1588.55120567	Eh
Nuclear Repulsion	2485.80058839	Eh
Electronic Energy	-4074.35179406	Eh
One Electron Energy	-7114.94973120	Eh
Two Electron Energy	3040.59793714	Eh
Potential Energy	-3171.41798681	Eh
Kinetic Energy	1582.86678114	Eh
Virial Ratio	2.00359122
Dispersion correction	-0.024371366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.72166	47.23866	0.51699
y	25.66950	-26.15084	-0.48133
z	7.42785	-7.33288	0.09496
μ [Debye]			1.81161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55120567	Eh
Final Single Point Energy	-1588.57557704
Nuclear Repulsion	2485.80058839	Eh
Dispersion correction	-0.024371366	Eh

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