benthiavalicarb_CONF186_gas

Title:	benthiavalicarb_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399502
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_CONF186_gas
S	2.256099	-2.775613	-1.853080
F	7.093954	-1.664128	-0.495820
O	-1.027051	0.241042	-1.476472
O	-4.343043	3.179187	-0.387578
O	-4.229977	2.111622	1.601815
N	-2.711280	1.733936	-0.041230
N	-1.079022	-1.441669	0.020649
N	1.701970	-1.511189	0.322505
C	-0.970501	1.335449	1.677915
C	-1.980251	0.723957	0.675189
C	-1.310172	-0.164369	-0.368365
C	-0.329589	-2.355713	-0.797512
C	0.161963	2.085779	0.989863
C	-0.429829	0.307460	2.667053
C	1.154594	-2.127095	-0.655334
C	-0.686998	-3.796378	-0.439498
C	-3.801930	2.326437	0.490954
C	3.575360	-2.148810	-0.929526
C	3.070893	-1.494637	0.204243
C	-5.512763	3.904473	0.014114
C	4.937431	-2.222774	-1.191760
C	3.955182	-0.894744	1.098083
C	-6.243199	4.271435	-1.262789
C	-5.126270	5.123937	0.831614
C	5.775341	-1.618280	-0.281432
C	5.311028	-0.957715	0.853328
H	-2.693691	0.125346	1.252032
H	-1.565264	2.052780	2.250415
H	-0.606358	-2.169258	-1.837707
H	0.753620	2.629624	1.727530
H	-0.211360	2.815947	0.271672
H	0.837173	1.408965	0.463875
H	0.113430	0.811151	3.467441
H	0.266399	-0.388699	2.197227
H	-1.235984	-0.258194	3.141822
H	-2.438234	1.926631	-0.992370
H	-1.205708	-1.680333	0.990442
H	-0.147508	-4.501176	-1.070358
H	-1.754019	-3.964978	-0.578921
H	-0.429030	-4.019891	0.596915
H	-6.146486	3.252088	0.620405
H	5.336384	-2.724081	-2.062790
H	3.569824	-0.384367	1.970104
H	-6.513311	3.384104	-1.835096
H	-7.161901	4.807393	-1.024276
H	-5.635329	4.916596	-1.898487
H	-6.019214	5.688004	1.103783
H	-4.472855	5.786482	0.261772
H	-4.621123	4.841385	1.753859
H	6.019636	-0.499538	1.529425

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	1.728087
S1	C15	1.751709
F2	C25	1.336714
O3	C11	1.213432
O4	C20	1.433751
O4	C17	1.338583
O5	C17	1.209703
N6	C10	1.437956
N6	H36	1.008143
N6	C17	1.350479
N7	C11	1.355086
N7	H37	1.006731
N7	C12	1.437537
N8	C19	1.374122
N8	C15	1.278722
C9	C10	1.548863
C9	H28	1.093647
C9	C14	1.525609
C9	C13	1.522789
C10	H27	1.095481
C10	C11	1.525495
C12	C16	1.526902
C12	C15	1.508403
C12	H29	1.092416
C13	H32	1.091169
C13	H31	1.090098
C13	H30	1.090861
C14	H34	1.090920
C14	H33	1.090622
C14	H35	1.093278
C16	H40	1.091173
C16	H38	1.088933
C16	H39	1.089219
C18	C19	1.402805
C18	C21	1.389055
C19	C22	1.393122
C20	C23	1.516140
C20	C24	1.518149
C20	H41	1.093069
C21	H42	1.081280
C21	C25	1.377027
C22	C26	1.379199
C22	H43	1.081391
C23	H46	1.090803
C23	H45	1.090024
C23	H44	1.089886
C24	H48	1.091163
C24	H49	1.088827
C24	H47	1.090686
C25	C26	1.392700
C26	H50	1.081276

Total SCF energy

	Value	Units
Total Energy	-1588.54973072	Eh
Nuclear Repulsion	2519.70193970	Eh
Electronic Energy	-4108.25167042	Eh
One Electron Energy	-7183.01402144	Eh
Two Electron Energy	3074.76235102	Eh
Potential Energy	-3171.40926438	Eh
Kinetic Energy	1582.85953366	Eh
Virial Ratio	2.00359488
Dispersion correction	-0.025662799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.90508	40.92508	0.01999
y	23.93774	-24.82323	-0.88549
z	12.81129	-12.72490	0.08639
μ [Debye]			2.26200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54973072	Eh
Final Single Point Energy	-1588.57539352
Nuclear Repulsion	2519.7019397	Eh
Dispersion correction	-0.025662799	Eh

Report data

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