benfuresate_CONF49_water

Title:	benfuresate_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368976
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_CONF49_water
S	-2.990971	-0.348158	-0.093023
O	3.491050	-1.191792	0.228253
O	-1.708032	-0.104165	-1.065090
O	-4.067932	-0.632169	-1.018366
O	-2.637366	-1.318379	0.924936
C	3.000137	1.151198	0.059537
C	1.787699	0.280749	-0.145049
C	3.977050	0.103226	0.630250
C	2.178610	-1.048040	-0.069890
C	2.773381	2.297355	1.034742
C	3.480369	1.685039	-1.291579
C	0.484747	0.606687	-0.452266
C	1.297023	-2.087110	-0.301484
C	-0.410797	-0.433369	-0.674509
C	-0.019199	-1.761433	-0.615798
C	-3.280798	1.249489	0.645311
C	-2.282712	1.636771	1.715739
H	4.995772	0.218217	0.261136
H	3.995403	0.139058	1.723650
H	2.394125	1.939138	1.992257
H	3.705187	2.834435	1.220809
H	2.055759	3.014483	0.633740
H	3.693915	0.875727	-1.991640
H	2.723273	2.327580	-1.743574
H	4.391416	2.273922	-1.169436
H	0.164014	1.638469	-0.534383
H	1.610352	-3.121162	-0.249404
H	-0.725586	-2.552932	-0.826812
H	-3.317696	1.965495	-0.176649
H	-4.288623	1.169946	1.059181
H	-2.269361	0.921232	2.534953
H	-1.272863	1.750177	1.329339
H	-2.586356	2.599970	2.123118

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	1.450036
S1	O3	1.627999
S1	O4	1.448022
S1	C16	1.783708
O2	C8	1.440441
O2	C9	1.353533
O3	C14	1.394183
C6	C11	1.530073
C6	C10	1.521880
C6	C7	1.506500
C6	C8	1.542180
C7	C9	1.387134
C7	C12	1.377789
C8	H19	1.094141
C8	H18	1.089616
C9	C13	1.382208
C10	H22	1.090897
C10	H21	1.091484
C10	H20	1.090408
C11	H25	1.091654
C11	H24	1.091033
C11	H23	1.091180
C12	C14	1.390362
C12	H26	1.083599
C13	H27	1.081735
C13	C15	1.391869
C14	C15	1.385839
C15	H28	1.081656
C16	H30	1.092395
C16	H29	1.090708
C16	C17	1.513928
C17	H31	1.087789
C17	H32	1.087180
C17	H33	1.088995

Solvation input


CPCM Dielectric	-0.03469922Eh
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	-1166.09890432	Eh
Nuclear Repulsion	1432.80547869	Eh
Electronic Energy	-2598.90438301	Eh
One Electron Energy	-4442.39928187	Eh
Two Electron Energy	1843.49489887	Eh
Potential Energy	-2327.94236878	Eh
Kinetic Energy	1161.84346447	Eh
Virial Ratio	2.00366266
Dispersion correction	-0.016310653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.53116	-12.93978	1.59139
y	16.88785	-13.97361	2.91424
z	6.09814	-5.14179	0.95634
μ [Debye]			8.78297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.09890432	Eh
Final Single Point Energy	-1166.11521497
CPCM Dielectric	-0.03469922	Eh
Nuclear Repulsion	1432.80547869	Eh
Dispersion correction	-0.016310653	Eh

Report data

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