benfuresate_CONF17_gas

Title:	benfuresate_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369017
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_CONF17_gas
S	-2.691616	0.420676	-0.395148
O	3.389525	-1.276757	0.849118
O	-1.568942	-0.388155	-1.263177
O	-2.056746	1.517601	0.297682
O	-3.769070	0.636665	-1.323902
C	3.046507	0.995206	0.161538
C	1.856902	0.111062	-0.114913
C	4.098631	-0.088794	0.490675
C	2.144018	-1.164548	0.350075
C	2.757310	1.881529	1.376316
C	3.468986	1.843831	-1.031365
C	0.619117	0.404342	-0.643084
C	1.217774	-2.188024	0.289682
C	-0.323928	-0.616935	-0.700019
C	-0.031876	-1.893250	-0.243920
C	-3.194067	-0.813009	0.801690
C	-4.332421	-0.278814	1.656135
H	4.722104	-0.304873	-0.384142
H	4.752960	0.186461	1.318980
H	1.925686	2.556798	1.172049
H	2.491421	1.287052	2.251078
H	3.628248	2.489200	1.631231
H	4.390535	2.388993	-0.817552
H	3.636172	1.231224	-1.917595
H	2.705993	2.583779	-1.275933
H	0.379047	1.394688	-1.007065
H	1.453972	-3.183751	0.638621
H	-0.778418	-2.672616	-0.328073
H	-3.496789	-1.694389	0.235739
H	-2.320628	-1.065171	1.404070
H	-5.199446	-0.027632	1.048210
H	-4.633351	-1.041595	2.372292
H	-4.030699	0.605659	2.214016

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	1.444409
S1	O5	1.438799
S1	O3	1.633425
S1	C16	1.790770
O2	C8	1.429185
O2	C9	1.346448
O3	C14	1.385477
C6	C8	1.546076
C6	C7	1.507745
C6	C11	1.523703
C6	C10	1.531303
C7	C9	1.387743
C7	C12	1.377349
C8	H19	1.090872
C8	H18	1.095771
C9	C13	1.381694
C10	H20	1.090556
C10	H22	1.092144
C10	H21	1.090554
C11	H24	1.090249
C11	H23	1.091865
C11	H25	1.090640
C12	H26	1.082082
C12	C14	1.391252
C13	H27	1.081212
C13	C15	1.390413
C14	C15	1.386471
C15	H28	1.082505
C16	C17	1.520293
C16	H29	1.090308
C16	H30	1.090570
C17	H33	1.088375
C17	H31	1.088300
C17	H32	1.088703

Total SCF energy

	Value	Units
Total Energy	-1166.08384288	Eh
Nuclear Repulsion	1430.71297061	Eh
Electronic Energy	-2596.79681348	Eh
One Electron Energy	-4437.80287489	Eh
Two Electron Energy	1841.00606140	Eh
Potential Energy	-2327.97339743	Eh
Kinetic Energy	1161.88955456	Eh
Virial Ratio	2.00360989
Dispersion correction	-0.015894923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.32150	-8.42677	0.89473
y	4.17926	-4.84284	-0.66359
z	7.92011	-6.99811	0.92200
μ [Debye]			3.67550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.08384288	Eh
Final Single Point Energy	-1166.0997378
Nuclear Repulsion	1430.71297061	Eh
Dispersion correction	-0.015894923	Eh

Report data

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