bensulfuron_CONF463_gas

Title:	bensulfuron_CONF463_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427508
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
bensulfuron_CONF463_gas
S	2.279164	-1.550362	0.687914
O	2.955790	-2.760882	1.068659
O	2.698515	-0.258547	1.200580
O	2.750236	2.564056	-0.317170
O	3.850426	0.974649	-1.433048
O	0.091580	-3.607274	0.191689
O	-1.256490	2.357301	1.609969
O	-5.174797	0.515058	-0.058634
N	0.656722	-1.599051	1.123150
N	-1.558820	-2.150134	0.690307
N	-1.382461	0.114071	1.196246
N	-3.368041	-0.823071	0.328681
C	2.209308	-1.468652	-1.121049
C	1.230823	-0.424005	-1.560894
C	1.466262	0.949669	-1.416631
C	-0.013370	-0.841717	-2.022102
C	0.444065	1.855141	-1.686198
C	-1.018636	0.066539	-2.314109
C	-0.794507	1.420059	-2.129787
C	2.820240	1.463137	-1.057073
C	-0.221430	-2.534094	0.641059
C	-2.115122	-0.890882	0.746201
C	-1.945759	1.317592	1.185928
C	-3.922542	0.379791	0.343240
C	-3.247347	1.522214	0.753996
C	3.988557	3.123764	0.104052
C	0.059829	2.156139	2.110463
C	-5.883851	-0.643126	-0.467977
H	1.921871	-2.463428	-1.460034
H	3.234499	-1.275185	-1.434074
H	-0.198601	-1.901490	-2.147958
H	0.252343	-0.693892	1.386512
H	0.619018	2.914544	-1.560103
H	-1.976382	-0.287124	-2.671802
H	-1.577045	2.137947	-2.334596
H	-2.188154	-2.860156	0.346327
H	-3.709388	2.497336	0.757504
H	4.595437	3.442209	-0.743453
H	3.733571	3.987015	0.712587
H	4.557256	2.410595	0.699831
H	0.733901	1.767830	1.348837
H	0.405649	3.137853	2.421828
H	0.064411	1.484974	2.970297
H	-6.876591	-0.296941	-0.742904
H	-5.415586	-1.123380	-1.327822
H	-5.963998	-1.374850	0.336330

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	C13	1.812154
S1	N9	1.680512
S1	O3	1.451712
S1	O2	1.438106
O4	C26	1.422723
O4	C20	1.328300
O5	C20	1.200525
O6	C21	1.204834
O7	C27	1.422553
O7	C23	1.317535
O8	C28	1.418347
O8	C24	1.322098
N9	C21	1.370353
N9	H32	1.025765
N10	C21	1.392287
N10	C22	1.377792
N10	H36	1.009215
N11	C23	1.328862
N11	C22	1.322597
N12	C24	1.324598
N12	C22	1.322395
C13	C14	1.497392
C13	H29	1.089546
C13	H30	1.089234
C14	C15	1.401151
C14	C16	1.391119
C15	C20	1.492041
C15	C17	1.391917
C16	C18	1.385914
C16	H31	1.083175
C17	C19	1.385687
C17	H33	1.081131
C18	C19	1.384278
C18	H34	1.081804
C19	H35	1.081515
C23	C25	1.386567
C24	C25	1.389150
C25	H37	1.079054
C26	H38	1.089943
C26	H40	1.089487
C26	H39	1.086524
C27	H43	1.090779
C27	H41	1.088683
C27	H42	1.086417
C28	H45	1.090527
C28	H46	1.090300
C28	H44	1.086721

Total SCF energy

	Value	Units
Total Energy	-1764.50370063	Eh
Nuclear Repulsion	3163.01385561	Eh
Electronic Energy	-4927.51755624	Eh
One Electron Energy	-8708.28526181	Eh
Two Electron Energy	3780.76770557	Eh
Potential Energy	-3522.69656229	Eh
Kinetic Energy	1758.19286166	Eh
Virial Ratio	2.00358939
Dispersion correction	-0.033275800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.20355	4.87379	-2.32976
y	11.41000	-9.59367	1.81634
z	-3.47761	2.88275	-0.59485
μ [Debye]			7.65951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50370063	Eh
Final Single Point Energy	-1764.53697643
Nuclear Repulsion	3163.01385561	Eh
Dispersion correction	-0.033275800	Eh

Report data

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