benfuresate_CONF12_water

Title:	benfuresate_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368986
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_CONF12_water
S	-2.813687	0.534638	-0.359539
O	3.219080	-1.365616	0.786457
O	-1.707126	-0.210862	-1.288593
O	-2.180567	1.647189	0.323502
O	-3.891809	0.786641	-1.292709
C	2.955858	0.946415	0.176860
C	1.744219	0.109540	-0.140111
C	3.970944	-0.168430	0.510201
C	1.981023	-1.193880	0.270196
C	2.665641	1.825266	1.394796
C	3.427687	1.797563	-0.994622
C	0.517586	0.467892	-0.657119
C	1.026829	-2.188011	0.150998
C	-0.455320	-0.520911	-0.751983
C	-0.212294	-1.830200	-0.369597
C	-3.331827	-0.702354	0.827667
C	-2.488900	-0.754691	2.085554
H	4.630871	-0.368104	-0.338945
H	4.586022	0.058843	1.380827
H	3.553093	2.393361	1.680111
H	1.868264	2.536376	1.173539
H	2.355402	1.230450	2.255326
H	2.685561	2.555150	-1.249977
H	4.355429	2.315947	-0.745577
H	3.610464	1.189980	-1.881573
H	0.321562	1.481408	-0.984029
H	1.224242	-3.206779	0.456466
H	-0.989918	-2.576143	-0.474341
H	-4.361214	-0.423617	1.063212
H	-3.365297	-1.653442	0.294221
H	-1.451607	-1.017308	1.893674
H	-2.518811	0.188773	2.625663
H	-2.909055	-1.520908	2.735639

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	1.450915
S1	O3	1.625850
S1	O5	1.447984
S1	C16	1.791110
O2	C8	1.440441
O2	C9	1.352333
O3	C14	1.396817
C6	C7	1.506287
C6	C8	1.544149
C6	C11	1.522973
C6	C10	1.529697
C7	C9	1.386842
C7	C12	1.378529
C8	H19	1.089937
C8	H18	1.093811
C9	C13	1.383109
C10	H21	1.091074
C10	H20	1.091654
C10	H22	1.091131
C11	H25	1.090526
C11	H24	1.091536
C11	H23	1.090823
C12	H26	1.082825
C12	C14	1.390423
C13	H27	1.081744
C13	C15	1.390854
C14	C15	1.385467
C15	H28	1.082636
C16	H29	1.092160
C16	C17	1.515106
C16	H30	1.090987
C17	H31	1.087089
C17	H33	1.089142
C17	H32	1.087537

Solvation input


CPCM Dielectric	-0.03297835Eh
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	-1166.09857564	Eh
Nuclear Repulsion	1444.92175019	Eh
Electronic Energy	-2611.02032583	Eh
One Electron Energy	-4466.64299506	Eh
Two Electron Energy	1855.62266923	Eh
Potential Energy	-2327.94519706	Eh
Kinetic Energy	1161.84662142	Eh
Virial Ratio	2.00365965
Dispersion correction	-0.016799734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.22143	-11.88521	1.33623
y	2.54419	-3.80057	-1.25639
z	8.97086	-7.59313	1.37773
μ [Debye]			5.83072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.09857564	Eh
Final Single Point Energy	-1166.11537537
CPCM Dielectric	-0.03297835	Eh
Nuclear Repulsion	1444.92175019	Eh
Dispersion correction	-0.016799734	Eh

Report data

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