benfuresate_CONF48_water

Title:	benfuresate_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368977
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_CONF48_water
S	-2.692357	-0.192939	-0.562517
O	3.616846	-1.060509	-0.401402
O	-1.722000	-0.593710	0.684753
O	-2.114692	0.954060	-1.240813
O	-2.954420	-1.385144	-1.348670
C	2.960570	1.154600	0.336547
C	1.817366	0.177035	0.268419
C	4.134846	0.258807	-0.138009
C	2.288375	-1.053059	-0.163976
C	3.185567	1.657966	1.760750
C	2.737898	2.333124	-0.609376
C	0.477475	0.351139	0.543664
C	1.454293	-2.145790	-0.323591
C	-0.366237	-0.741435	0.380927
C	0.101945	-1.973250	-0.047121
C	-4.137696	0.267070	0.361384
C	-3.944459	1.503848	1.213817
H	4.591636	0.633000	-1.056129
H	4.915711	0.170011	0.619405
H	4.062760	2.306139	1.803918
H	2.327811	2.235102	2.109041
H	3.342923	0.832603	2.455947
H	3.606453	2.994098	-0.612960
H	2.565758	1.996832	-1.632404
H	1.873427	2.921512	-0.298324
H	0.091114	1.302972	0.886735
H	1.831232	-3.104015	-0.654648
H	-0.577828	-2.807934	-0.151939
H	-4.903393	0.422438	-0.401824
H	-4.428647	-0.605618	0.947088
H	-4.899400	1.746895	1.676358
H	-3.220732	1.346900	2.010013
H	-3.639099	2.362246	0.619198

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	C16	1.776008
S1	O5	1.451918
S1	O3	1.630304
S1	O4	1.452374
O2	C8	1.441629
O2	C9	1.349541
O3	C14	1.397221
C6	C10	1.527205
C6	C11	1.527505
C6	C8	1.551313
C6	C7	1.505719
C7	C9	1.386343
C7	C12	1.378905
C8	H19	1.091472
C8	H18	1.091614
C9	C13	1.383919
C10	H20	1.091540
C10	H21	1.090934
C10	H22	1.090543
C11	H25	1.090992
C11	H23	1.091461
C11	H24	1.090555
C12	H26	1.083032
C12	C14	1.389982
C13	H27	1.081608
C13	C15	1.391061
C14	C15	1.385564
C15	H28	1.081562
C16	H30	1.090544
C16	H29	1.092208
C16	C17	1.514464
C17	H32	1.087355
C17	H31	1.088544
C17	H33	1.087963

Solvation input


CPCM Dielectric	-0.03238903Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1166.09953243	Eh
Nuclear Repulsion	1428.37001210	Eh
Electronic Energy	-2594.46954453	Eh
One Electron Energy	-4434.28444117	Eh
Two Electron Energy	1839.81489664	Eh
Potential Energy	-2327.94392957	Eh
Kinetic Energy	1161.84439713	Eh
Virial Ratio	2.00366240
Dispersion correction	-0.015652671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.15534	-7.26343	-0.10809
y	14.00225	-12.64610	1.35615
z	7.99290	-6.07246	1.92044
μ [Debye]			5.98210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.09953243	Eh
Final Single Point Energy	-1166.1151851
CPCM Dielectric	-0.03238903	Eh
Nuclear Repulsion	1428.3700121	Eh
Dispersion correction	-0.015652671	Eh

Report data

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