benfuresate_CONF9_water

Title:	benfuresate_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368967
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_CONF9_water
S	-2.702015	0.693406	0.003763
O	3.352698	-1.408780	-0.731549
O	-1.655228	-0.058659	0.993528
O	-3.769338	1.077698	0.902459
O	-1.994753	1.709092	-0.751005
C	3.121871	0.917795	-0.197578
C	1.856938	0.133899	0.035340
C	4.118874	-0.246479	-0.361752
C	2.077701	-1.184386	-0.337935
C	3.498757	1.824395	0.964941
C	2.992891	1.727196	-1.489691
C	0.612480	0.540302	0.463290
C	1.078597	-2.138583	-0.296722
C	-0.397493	-0.414992	0.504794
C	-0.181310	-1.730951	0.130622
C	-3.243402	-0.589391	-1.107213
C	-3.977491	-1.718104	-0.415649
H	4.867513	-0.068354	-1.133038
H	4.630911	-0.459458	0.581494
H	4.465893	2.297869	0.787930
H	2.762836	2.619576	1.092480
H	3.561871	1.269181	1.901282
H	2.759828	1.089155	-2.343651
H	2.199539	2.471167	-1.401784
H	3.924545	2.252787	-1.707111
H	0.430856	1.562109	0.772339
H	1.258532	-3.166661	-0.580874
H	-0.989756	-2.448945	0.187249
H	-3.882406	-0.074598	-1.828359
H	-2.359147	-0.934711	-1.645103
H	-3.356852	-2.229282	0.317518
H	-4.887388	-1.373554	0.070526
H	-4.262507	-2.448913	-1.170797

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	1.449659
S1	O3	1.625115
S1	O4	1.447243
S1	C16	1.781274
O2	C9	1.353108
O2	C8	1.440389
O3	C14	1.395612
C6	C7	1.506253
C6	C8	1.541591
C6	C11	1.530138
C6	C10	1.521649
C7	C9	1.387785
C7	C12	1.377309
C8	H18	1.089528
C8	H19	1.094191
C9	C13	1.382172
C10	H20	1.091266
C10	H22	1.090404
C10	H21	1.090944
C11	H23	1.091175
C11	H25	1.091557
C11	H24	1.091159
C12	C14	1.390811
C12	H26	1.082861
C13	H27	1.081695
C13	C15	1.391457
C14	C15	1.385095
C15	H28	1.082731
C16	H30	1.091090
C16	C17	1.513651
C16	H29	1.092424
C17	H32	1.087655
C17	H33	1.088836
C17	H31	1.088131

Solvation input


CPCM Dielectric	-0.03334841Eh
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	-1166.10174692	Eh
Nuclear Repulsion	1434.20297904	Eh
Electronic Energy	-2600.30472596	Eh
One Electron Energy	-4445.23298489	Eh
Two Electron Energy	1844.92825893	Eh
Potential Energy	-2327.96235329	Eh
Kinetic Energy	1161.86060637	Eh
Virial Ratio	2.00365030
Dispersion correction	-0.016269580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.55126	-9.38288	1.16838
y	-0.20022	-1.25015	-1.45037
z	-4.26574	3.25053	-1.01521
μ [Debye]			5.39157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.10174692	Eh
Final Single Point Energy	-1166.1180165
CPCM Dielectric	-0.03334841	Eh
Nuclear Repulsion	1434.20297904	Eh
Dispersion correction	-0.016269580	Eh

Report data

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