benfuresate_CONF30_gas

Title:	benfuresate_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369014
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_CONF30_gas
S	-2.592614	0.120756	-0.669746
O	3.602609	-1.219806	-0.014364
O	-1.640408	0.141595	0.663009
O	-1.925498	0.843945	-1.725625
O	-3.051173	-1.232631	-0.883013
C	3.243609	1.133427	0.197717
C	1.960522	0.341784	0.234444
C	4.187246	0.040787	-0.347233
C	2.281212	-1.005967	0.150696
C	3.636449	1.541871	1.620770
C	3.194042	2.351410	-0.713958
C	0.650970	0.737214	0.388942
C	1.318757	-1.993401	0.238277
C	-0.322759	-0.249695	0.477000
C	-0.003038	-1.595914	0.406996
C	-3.921644	1.111894	-0.001523
C	-4.640954	0.463818	1.166046
H	4.271455	0.113098	-1.437882
H	5.189350	0.082400	0.081241
H	3.717809	0.675042	2.277589
H	4.597023	2.061597	1.625680
H	2.891452	2.212801	2.050556
H	2.868944	2.085239	-1.719800
H	2.500557	3.100398	-0.328905
H	4.174005	2.827215	-0.786024
H	0.372672	1.782229	0.444137
H	1.578711	-3.040635	0.171018
H	-0.787062	-2.337254	0.478189
H	-3.491038	2.079939	0.255229
H	-4.592632	1.264212	-0.849686
H	-5.050466	-0.505287	0.889436
H	-3.983506	0.330994	2.022430
H	-5.468015	1.101728	1.475529

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	O5	1.444789
S1	O3	1.638098
S1	C16	1.787511
S1	O4	1.443235
O2	C9	1.348726
O2	C8	1.428880
O3	C14	1.387049
C6	C10	1.531741
C6	C11	1.522199
C6	C7	1.508098
C6	C8	1.543141
C7	C9	1.387908
C7	C12	1.376648
C8	H18	1.096282
C8	H19	1.090658
C9	C13	1.381671
C10	H21	1.092173
C10	H22	1.090818
C10	H20	1.090607
C11	H24	1.090949
C11	H25	1.091747
C11	H23	1.090071
C12	H26	1.082845
C12	C14	1.389205
C13	H27	1.081110
C13	C15	1.390541
C14	C15	1.385434
C15	H28	1.081364
C16	C17	1.516782
C16	H29	1.090162
C16	H30	1.092157
C17	H33	1.089375
C17	H32	1.087784
C17	H31	1.087832

Total SCF energy

	Value	Units
Total Energy	-1166.08310024	Eh
Nuclear Repulsion	1424.05868946	Eh
Electronic Energy	-2590.14178971	Eh
One Electron Energy	-4424.88736119	Eh
Two Electron Energy	1834.74557148	Eh
Potential Energy	-2327.98156174	Eh
Kinetic Energy	1161.89846150	Eh
Virial Ratio	2.00360155
Dispersion correction	-0.015494444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.29917	-7.24015	0.05901
y	11.25707	-10.04202	1.21504
z	6.24382	-5.32608	0.91773
μ [Debye]			3.87326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.08310024	Eh
Final Single Point Energy	-1166.09859468
Nuclear Repulsion	1424.05868946	Eh
Dispersion correction	-0.015494444	Eh

Report data

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