benfuresate_CONF48_gas

Title:	benfuresate_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369009
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_gas
S	-2.671373	-0.150993	-0.637968
O	3.630018	-1.081640	-0.191833
O	-1.732586	-0.501359	0.657824
O	-2.164203	1.046766	-1.266598
O	-2.866235	-1.353051	-1.411537
C	2.983444	1.169161	0.306817
C	1.811683	0.221198	0.249545
C	4.059156	0.272672	-0.345529
C	2.294472	-1.053689	-0.009998
C	3.332575	1.479929	1.765206
C	2.766662	2.456831	-0.477434
C	0.466675	0.427731	0.461076
C	1.460450	-2.154367	-0.066288
C	-0.378611	-0.674443	0.407165
C	0.101901	-1.946557	0.142849
C	-4.159953	0.220863	0.277886
C	-4.043691	1.461109	1.142699
H	4.150109	0.492862	-1.415402
H	5.043124	0.378654	0.113104
H	4.218346	2.115827	1.827230
H	2.511508	2.003043	2.257222
H	3.530527	0.569095	2.331506
H	3.675979	3.060832	-0.499518
H	2.467880	2.252185	-1.505531
H	1.985226	3.066071	-0.021316
H	0.066716	1.412742	0.665174
H	1.846116	-3.142480	-0.275585
H	-0.587840	-2.778280	0.098984
H	-4.923875	0.338247	-0.493554
H	-4.408211	-0.672003	0.852331
H	-5.004092	1.660566	1.616200
H	-3.303861	1.334525	1.930123
H	-3.774944	2.332872	0.549877

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	1.786879
S1	O5	1.442679
S1	O3	1.638034
S1	O4	1.444653
O2	C9	1.348157
O2	C8	1.428966
O3	C14	1.387817
C6	C10	1.531459
C6	C11	1.523200
C6	C7	1.508290
C6	C8	1.544799
C7	C9	1.387726
C7	C12	1.377116
C8	H18	1.096077
C8	H19	1.090766
C9	C13	1.382119
C10	H20	1.092155
C10	H21	1.090816
C10	H22	1.090642
C11	H25	1.090807
C11	H23	1.091862
C11	H24	1.090016
C12	H26	1.082529
C12	C14	1.390037
C13	H27	1.081162
C13	C15	1.390172
C14	C15	1.385290
C15	H28	1.081402
C16	H29	1.092005
C16	H30	1.090334
C16	C17	1.516453
C17	H32	1.087846
C17	H31	1.089200
C17	H33	1.087949

Total SCF energy

	Value	Units
Total Energy	-1166.08382555	Eh
Nuclear Repulsion	1428.54949938	Eh
Electronic Energy	-2594.63332494	Eh
One Electron Energy	-4433.86749650	Eh
Two Electron Energy	1839.23417157	Eh
Potential Energy	-2327.97888728	Eh
Kinetic Energy	1161.89506173	Eh
Virial Ratio	2.00360511
Dispersion correction	-0.015653653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.04650	-7.12343	-0.07693
y	13.38859	-12.53548	0.85311
z	7.60577	-6.46412	1.14165
μ [Debye]			3.62782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.08382555	Eh
Final Single Point Energy	-1166.09947921
Nuclear Repulsion	1428.54949938	Eh
Dispersion correction	-0.015653653	Eh

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