bensulfuron_CONF522_gas

Title:	bensulfuron_CONF522_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427473
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_CONF522_gas
S	1.491285	-0.798841	0.133738
O	2.267054	-1.799339	0.822182
O	1.774588	0.613095	0.312090
O	2.748139	2.778458	-2.235265
O	0.956431	1.502706	-2.578747
O	-0.452787	-3.136008	0.189520
O	-2.344507	2.557159	2.060085
O	-5.823127	-0.296296	3.215543
N	-0.126258	-0.909449	0.556570
N	-2.101663	-1.955682	1.181765
N	-2.196549	0.324140	1.621506
N	-3.960987	-1.131095	2.198402
C	1.476662	-1.188949	-1.625019
C	2.804599	-0.811975	-2.206872
C	3.136290	0.502626	-2.562435
C	3.769749	-1.804934	-2.323646
C	4.411186	0.775850	-3.051201
C	5.030715	-1.526431	-2.823383
C	5.350112	-0.231476	-3.194197
C	2.147747	1.614212	-2.453861
C	-0.838557	-2.075219	0.610509
C	-2.770661	-0.866607	1.687858
C	-2.879566	1.352048	2.112782
C	-4.628722	-0.097244	2.687923
C	-4.136016	1.203555	2.676131
C	1.908561	3.915331	-2.106745
C	-1.059239	2.711119	1.471702
C	-6.340147	-1.617284	3.243166
H	0.646644	-0.650240	-2.072508
H	1.295476	-2.261116	-1.692974
H	3.525605	-2.813031	-2.014402
H	-0.581741	-0.055428	0.894819
H	4.675571	1.786190	-3.328563
H	5.762028	-2.318282	-2.914172
H	6.331595	-0.000195	-3.585593
H	-2.612303	-2.824512	1.228843
H	-4.692719	2.036415	3.076891
H	2.572179	4.758406	-1.934686
H	1.321183	4.090914	-3.008527
H	1.229207	3.810403	-1.260273
H	-0.832971	3.771632	1.540333
H	-0.292361	2.149013	2.005865
H	-1.050506	2.409655	0.422868
H	-6.456096	-2.027837	2.239812
H	-5.705018	-2.288370	3.821941
H	-7.314392	-1.540246	3.718401

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	1.801562
S1	N9	1.675550
S1	O3	1.451080
S1	O2	1.441100
O4	C26	1.419116
O4	C20	1.328053
O5	C20	1.203023
O6	C21	1.204709
O7	C27	1.421904
O7	C23	1.319605
O8	C28	1.418831
O8	C24	1.320836
N9	C21	1.367223
N9	H32	1.025295
N10	C21	1.391423
N10	C22	1.374690
N10	H36	1.008878
N11	C23	1.328329
N11	C22	1.323588
N12	C24	1.324518
N12	C22	1.321925
C13	C14	1.498025
C13	H30	1.089490
C13	H29	1.085994
C14	C15	1.401649
C14	C16	1.389647
C15	C20	1.491519
C15	C17	1.392445
C16	C18	1.384679
C16	H31	1.082357
C17	C19	1.384462
C17	H33	1.080563
C18	C19	1.384350
C18	H34	1.081707
C19	H35	1.081661
C23	C25	1.384947
C24	C25	1.391034
C25	H37	1.078973
C26	H39	1.090437
C26	H40	1.090434
C26	H38	1.086632
C27	H43	1.091334
C27	H42	1.090594
C27	H41	1.086552
C28	H45	1.090287
C28	H44	1.090283
C28	H46	1.086709

Total SCF energy

	Value	Units
Total Energy	-1764.50672852	Eh
Nuclear Repulsion	2921.27877019	Eh
Electronic Energy	-4685.78549872	Eh
One Electron Energy	-8225.78296139	Eh
Two Electron Energy	3539.99746268	Eh
Potential Energy	-3522.70067429	Eh
Kinetic Energy	1758.19394576	Eh
Virial Ratio	2.00359049
Dispersion correction	-0.024267912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.26401	1.26268	-1.00133
y	8.03421	-7.08894	0.94527
z	-3.18837	2.85618	-0.33218
μ [Debye]			3.60054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50672852	Eh
Final Single Point Energy	-1764.53099643
Nuclear Repulsion	2921.27877019	Eh
Dispersion correction	-0.024267912	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License