benfuresate_CONF64_gas

Title:	benfuresate_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369004
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
benfuresate_CONF64_gas
S	-2.445683	-0.377810	-0.345349
O	3.899323	-1.249167	-0.264573
O	-1.425035	-0.805960	0.856846
O	-2.197110	1.000050	-0.703472
O	-2.434356	-1.403900	-1.360455
C	3.206138	0.999911	0.184363
C	2.064640	0.015793	0.217774
C	4.283729	0.110689	-0.475758
C	2.573692	-1.252614	-0.020231
C	3.603373	1.384676	1.612369
C	2.914261	2.244838	-0.644135
C	0.727353	0.191301	0.497681
C	1.772486	-2.378850	0.005154
C	-0.084052	-0.937061	0.525205
C	0.420864	-2.202440	0.276201
C	-3.944764	-0.487294	0.620247
C	-5.141446	-0.102409	-0.233890
H	4.332831	0.297603	-1.554529
H	5.279236	0.258664	-0.055016
H	2.783617	1.897941	2.116798
H	3.858702	0.506675	2.206816
H	4.465647	2.054919	1.610526
H	2.582107	1.985845	-1.649481
H	2.131338	2.847773	-0.182408
H	3.801320	2.875557	-0.729499
H	0.310425	1.169990	0.697881
H	2.177609	-3.362547	-0.187588
H	-0.244632	-3.054566	0.296529
H	-4.019824	-1.512113	0.983743
H	-3.827574	0.178361	1.475569
H	-6.047399	-0.173120	0.365931
H	-5.059054	0.919901	-0.598013
H	-5.252229	-0.768024	-1.088024

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	O4	1.445178
S1	O5	1.443409
S1	C16	1.786507
S1	O3	1.634108
O2	C8	1.428837
O2	C9	1.347966
O3	C14	1.387591
C6	C10	1.531353
C6	C11	1.523629
C6	C7	1.507522
C6	C8	1.545211
C7	C9	1.387313
C7	C12	1.377493
C8	H19	1.090850
C8	H18	1.095945
C9	C13	1.382383
C10	H22	1.092129
C10	H20	1.090821
C10	H21	1.090617
C11	H24	1.090730
C11	H25	1.091772
C11	H23	1.090011
C12	H26	1.082470
C12	C14	1.390085
C13	H27	1.081172
C13	C15	1.389773
C14	C15	1.384965
C15	H28	1.081396
C16	H29	1.089962
C16	H30	1.090140
C16	C17	1.519781
C17	H31	1.088823
C17	H32	1.088344
C17	H33	1.088513

Total SCF energy

	Value	Units
Total Energy	-1166.08380096	Eh
Nuclear Repulsion	1420.03986203	Eh
Electronic Energy	-2586.12366298	Eh
One Electron Energy	-4416.89367076	Eh
Two Electron Energy	1830.77000778	Eh
Potential Energy	-2327.98352136	Eh
Kinetic Energy	1161.89972041	Eh
Virial Ratio	2.00360107
Dispersion correction	-0.015295242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.32048	-4.49325	-0.17277
y	10.07717	-9.69196	0.38522
z	3.47226	-2.49114	0.98111
μ [Debye]			2.71488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.08380096	Eh
Final Single Point Energy	-1166.0990962
Nuclear Repulsion	1420.03986203	Eh
Dispersion correction	-0.015295242	Eh

Report data

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