benfuresate_CONF6_gas

Title:	benfuresate_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369005
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_CONF6_gas
S	-2.690251	0.679021	-0.145150
O	3.413631	-1.273041	0.776920
O	-1.663692	-0.278276	-0.982149
O	-2.010169	1.894843	0.235553
O	-3.873284	0.704504	-0.963075
C	3.056482	1.021002	0.194930
C	1.836055	0.163865	-0.029939
C	4.112161	-0.090959	0.378507
C	2.134471	-1.127904	0.380144
C	2.881777	1.834803	1.480812
C	3.394162	1.935154	-0.975034
C	0.573804	0.489626	-0.475570
C	1.186323	-2.132601	0.365410
C	-0.390057	-0.515301	-0.491480
C	-0.091212	-1.803585	-0.072929
C	-2.991094	-0.290176	1.332350
C	-3.757284	-1.569202	1.059551
H	4.632014	-0.292546	-0.565129
H	4.857143	0.144605	1.139535
H	3.778924	2.419937	1.694455
H	2.043678	2.527062	1.391629
H	2.687805	1.189901	2.338757
H	4.338961	2.455288	-0.805320
H	3.477846	1.376882	-1.907707
H	2.626997	2.698497	-1.111075
H	0.335004	1.490183	-0.809727
H	1.426244	-3.140250	0.675486
H	-0.856582	-2.567583	-0.117219
H	-2.021790	-0.472038	1.799913
H	-3.548188	0.380245	1.989881
H	-4.727571	-1.363142	0.613724
H	-3.214385	-2.237245	0.393878
H	-3.921243	-2.097445	1.998004

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	1.792444
S1	O4	1.444185
S1	O3	1.634261
S1	O5	1.438478
O2	C9	1.347125
O2	C8	1.429684
O3	C14	1.385310
C6	C8	1.544220
C6	C7	1.508208
C6	C10	1.531759
C6	C11	1.522668
C7	C9	1.387763
C7	C12	1.377674
C8	H18	1.096054
C8	H19	1.090712
C9	C13	1.381527
C10	H22	1.090685
C10	H20	1.092199
C10	H21	1.090681
C11	H23	1.091782
C11	H24	1.090206
C11	H25	1.090753
C12	H26	1.081573
C12	C14	1.392537
C13	H27	1.081233
C13	C15	1.390140
C14	C15	1.387144
C15	H28	1.082333
C16	H30	1.091863
C16	C17	1.515709
C16	H29	1.091439
C17	H31	1.087511
C17	H33	1.089320
C17	H32	1.088183

Total SCF energy

	Value	Units
Total Energy	-1166.08398869	Eh
Nuclear Repulsion	1437.38813437	Eh
Electronic Energy	-2603.47212306	Eh
One Electron Energy	-4451.04234382	Eh
Two Electron Energy	1847.57022075	Eh
Potential Energy	-2327.96708659	Eh
Kinetic Energy	1161.88309789	Eh
Virial Ratio	2.00361559
Dispersion correction	-0.016347401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.01266	-9.96222	1.05043
y	1.41262	-2.04515	-0.63253
z	6.58558	-5.56455	1.02103
μ [Debye]			4.05576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.08398869	Eh
Final Single Point Energy	-1166.1003361
Nuclear Repulsion	1437.38813437	Eh
Dispersion correction	-0.016347401	Eh

Report data

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