benthiavalicarb_CONF605_gas

Title:	benthiavalicarb_CONF605_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399433
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_CONF605_gas
S	2.473208	-0.401331	-0.265725
F	7.566570	-1.110766	-0.526015
O	-1.569341	-0.467381	-1.331810
O	-5.259451	2.031213	-0.529397
O	-4.205988	2.408746	1.434779
N	-3.170820	1.357791	-0.287817
N	-0.365082	-0.723046	0.561937
N	2.484944	-2.924973	0.276961
C	-1.025201	2.393817	0.369984
C	-1.933071	1.141029	0.410227
C	-1.284152	-0.092131	-0.214616
C	0.202752	-2.006896	0.211475
C	-0.500848	2.688696	-1.029109
C	0.104776	2.345234	1.391057
C	1.701567	-1.925288	0.127916
C	-0.244561	-3.105562	1.167976
C	-4.217204	1.971314	0.307222
C	3.999619	-1.211448	-0.226608
C	3.795824	-2.565972	0.081198
C	-6.482426	2.597324	-0.037563
C	5.270702	-0.689976	-0.437434
C	4.891718	-3.421763	0.169751
C	-7.246909	1.574281	0.783562
C	-7.259124	3.053174	-1.256850
C	6.325123	-1.569860	-0.335548
C	6.159237	-2.920834	-0.040003
H	-2.161025	0.931698	1.461570
H	-1.687632	3.210375	0.669694
H	-0.165640	-2.236029	-0.791950
H	0.230175	1.946563	-1.356495
H	-0.007596	3.660854	-1.050829
H	-1.303848	2.714297	-1.765491
H	0.878735	1.623674	1.127577
H	-0.265487	2.108656	2.391392
H	0.592316	3.318151	1.455729
H	-3.270092	0.953334	-1.205931
H	-0.262224	-0.420152	1.517695
H	-1.330012	-3.192828	1.149656
H	0.071598	-2.895156	2.190473
H	0.186933	-4.061682	0.881599
H	-6.248619	3.461232	0.589836
H	5.440212	0.351926	-0.672043
H	4.736725	-4.466433	0.401384
H	-6.687619	1.273175	1.668027
H	-8.192973	1.999182	1.120886
H	-7.471584	0.685922	0.191058
H	-7.497439	2.215220	-1.913363
H	-6.700868	3.791151	-1.832377
H	-8.197966	3.512081	-0.947200
H	7.027870	-3.561717	0.022080

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	1.728511
S1	C15	1.752948
F2	C25	1.337249
O3	C11	1.212546
O4	C20	1.434591
O4	C17	1.337833
O5	C17	1.209486
N6	C10	1.437454
N6	H36	1.008154
N6	C17	1.351074
N7	C11	1.358594
N7	H37	1.007868
N7	C12	1.446904
N8	C19	1.373176
N8	C15	1.278774
C9	H28	1.093347
C9	C13	1.522945
C9	C10	1.547684
C9	C14	1.523745
C10	H27	1.095949
C10	C11	1.527157
C12	C16	1.523827
C12	H29	1.093195
C12	C15	1.503359
C13	H32	1.089827
C13	H31	1.090349
C13	H30	1.091942
C14	H34	1.092581
C14	H35	1.090158
C14	H33	1.090451
C16	H40	1.087366
C16	H39	1.090746
C16	H38	1.089107
C18	C21	1.389976
C18	C19	1.403927
C19	C22	1.393271
C20	H41	1.092992
C20	C24	1.515823
C20	C23	1.518321
C21	C25	1.377091
C21	H42	1.081358
C22	C26	1.378960
C22	H43	1.081209
C23	H45	1.090580
C23	H44	1.088921
C23	H46	1.091202
C24	H48	1.089721
C24	H49	1.089910
C24	H47	1.090858
C25	C26	1.392837
C26	H50	1.081253

Total SCF energy

	Value	Units
Total Energy	-1588.54952748	Eh
Nuclear Repulsion	2490.28583940	Eh
Electronic Energy	-4078.83536688	Eh
One Electron Energy	-7123.73669269	Eh
Two Electron Energy	3044.90132581	Eh
Potential Energy	-3171.41039790	Eh
Kinetic Energy	1582.86087042	Eh
Virial Ratio	2.00359391
Dispersion correction	-0.024706743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.84518	47.78629	-0.05888
y	17.32631	-17.45240	-0.12609
z	5.18028	-4.76187	0.41841
μ [Debye]			1.12079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54952748	Eh
Final Single Point Energy	-1588.57423422
Nuclear Repulsion	2490.2858394	Eh
Dispersion correction	-0.024706743	Eh

Report data

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