benfuresate_CONF7_gas

Title:	benfuresate_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369003
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_CONF7_gas
S	-2.579842	0.355233	-0.070252
O	3.625714	-1.011322	0.773876
O	-1.652927	-0.868717	-0.629080
O	-2.204726	0.643611	1.292742
O	-2.586697	1.403818	-1.063961
C	2.977579	1.060795	-0.231227
C	1.849153	0.063203	-0.170001
C	4.159710	0.117609	0.079486
C	2.312592	-1.074812	0.473486
C	2.791327	2.100194	0.879025
C	3.133398	1.743643	-1.583273
C	0.529279	0.168860	-0.548904
C	1.477741	-2.135550	0.767644
C	-0.318403	-0.892808	-0.250040
C	0.139627	-2.021587	0.407290
C	-4.151168	-0.496401	-0.103947
C	-5.254821	0.450966	0.337056
H	4.631930	-0.230145	-0.846605
H	4.925340	0.577978	0.705204
H	1.879358	2.676297	0.719691
H	2.713702	1.627915	1.858919
H	3.630925	2.798292	0.903654
H	2.269185	2.370331	-1.807171
H	4.012320	2.391075	-1.595781
H	3.235822	1.017085	-2.389575
H	0.160010	1.046719	-1.064983
H	1.844974	-3.019716	1.269980
H	-0.550894	-2.824462	0.628229
H	-4.304889	-0.853756	-1.122207
H	-4.064868	-1.355867	0.560360
H	-6.207391	-0.075955	0.324402
H	-5.087012	0.813871	1.349485
H	-5.335763	1.307141	-0.329812

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	1.442784
S1	O5	1.444657
S1	O3	1.633865
S1	C16	1.787591
O2	C9	1.348538
O2	C8	1.428921
O3	C14	1.387518
C6	C11	1.522691
C6	C10	1.532220
C6	C8	1.543883
C6	C7	1.507410
C7	C9	1.387058
C7	C12	1.377243
C8	H18	1.096161
C8	H19	1.090712
C9	C13	1.381546
C10	H20	1.090399
C10	H22	1.092187
C10	H21	1.090534
C11	H24	1.091709
C11	H23	1.090748
C11	H25	1.090184
C12	H26	1.083205
C12	C14	1.391051
C13	H27	1.081180
C13	C15	1.390465
C14	C15	1.384202
C15	H28	1.081777
C16	H29	1.090040
C16	H30	1.089694
C16	C17	1.519881
C17	H32	1.088518
C17	H33	1.088256
C17	H31	1.088667

Total SCF energy

	Value	Units
Total Energy	-1166.08240507	Eh
Nuclear Repulsion	1425.91633520	Eh
Electronic Energy	-2591.99874027	Eh
One Electron Energy	-4428.60506483	Eh
Two Electron Energy	1836.60632456	Eh
Potential Energy	-2327.97836110	Eh
Kinetic Energy	1161.89595603	Eh
Virial Ratio	2.00360312
Dispersion correction	-0.015350332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.03282	-4.28832	-0.25550
y	7.07900	-7.53821	-0.45922
z	-0.98594	0.74669	-0.23926
μ [Debye]			1.46766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.08240507	Eh
Final Single Point Energy	-1166.0977554
Nuclear Repulsion	1425.9163352	Eh
Dispersion correction	-0.015350332	Eh

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