bensulfuron_CONF513_gas

Title:	bensulfuron_CONF513_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427481
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_CONF513_gas
S	1.921007	-1.304799	0.741142
O	2.295348	-2.469733	1.501251
O	2.256778	0.031905	1.197284
O	3.716905	2.418114	-0.499475
O	4.670128	0.423011	-0.793941
O	-0.150958	-3.288493	-0.278163
O	-5.928744	-0.092261	1.268328
O	-2.011405	2.339688	1.825544
N	0.253532	-1.215662	0.580468
N	-1.912138	-2.001179	0.293197
N	-3.918601	-1.050882	0.778223
N	-1.932152	0.188292	1.071305
C	2.486777	-1.526548	-0.952972
C	2.006885	-0.417548	-1.834080
C	2.553217	0.871401	-1.803608
C	0.918021	-0.664422	-2.662860
C	1.999773	1.871155	-2.597881
C	0.385125	0.329806	-3.466926
C	0.927803	1.603257	-3.433290
C	3.755029	1.180049	-0.975628
C	-0.548683	-2.243163	0.174650
C	-2.605805	-0.900544	0.738295
C	-4.612494	-0.004440	1.199931
C	-2.641865	1.231362	1.488355
C	-4.023793	1.197136	1.579027
C	4.803035	2.809304	0.330845
C	-6.546518	-1.314890	0.898919
C	-0.593898	2.383860	1.716786
H	2.104118	-2.495809	-1.270995
H	3.571806	-1.586489	-0.880107
H	0.484384	-1.656862	-2.677353
H	-0.198603	-0.344410	0.874205
H	2.417416	2.868022	-2.574464
H	-0.453283	0.108677	-4.113878
H	0.520350	2.388840	-4.055327
H	-2.489715	-2.781904	0.019961
H	-4.602202	2.041820	1.919958
H	5.755576	2.759618	-0.197134
H	4.601519	3.836898	0.620909
H	4.859488	2.182543	1.220689
H	-6.353268	-1.567632	-0.143940
H	-6.212097	-2.142669	1.524723
H	-7.612380	-1.159387	1.042577
H	-0.109277	1.652356	2.364511
H	-0.257857	2.225165	0.691090
H	-0.308019	3.382460	2.034771

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	1.799803
S1	N9	1.677568
S1	O3	1.451752
S1	O2	1.440475
O4	C26	1.422019
O4	C20	1.327019
O5	C20	1.201467
O6	C21	1.206623
O7	C27	1.418777
O7	C23	1.320948
O8	C28	1.422359
O8	C24	1.318925
N9	C21	1.365282
N9	H32	1.024591
N10	C21	1.389827
N10	C22	1.375021
N10	H36	1.008853
N11	C23	1.324525
N11	C22	1.321979
N12	C24	1.328766
N12	C22	1.322977
C13	C14	1.495503
C13	H29	1.089511
C13	H30	1.089124
C14	C15	1.400285
C14	C16	1.390485
C15	C20	1.491699
C15	C17	1.391646
C16	C18	1.385276
C16	H31	1.083138
C17	C19	1.385207
C17	H33	1.081073
C18	C19	1.384669
C18	H34	1.081838
C19	H35	1.081706
C23	C25	1.390708
C24	C25	1.385322
C25	H37	1.079019
C26	H38	1.090213
C26	H40	1.089880
C26	H39	1.086598
C27	H41	1.090311
C27	H42	1.090269
C27	H43	1.086683
C28	H45	1.090945
C28	H44	1.090644
C28	H46	1.086298

Total SCF energy

	Value	Units
Total Energy	-1764.50824340	Eh
Nuclear Repulsion	3002.98334738	Eh
Electronic Energy	-4767.49159077	Eh
One Electron Energy	-8388.74238125	Eh
Two Electron Energy	3621.25079048	Eh
Potential Energy	-3522.70086290	Eh
Kinetic Energy	1758.19261951	Eh
Virial Ratio	2.00359211
Dispersion correction	-0.026099862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.40608	2.42562	-1.98046
y	10.04568	-8.39923	1.64645
z	-3.75558	2.87479	-0.88080
μ [Debye]			6.91855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.5082434	Eh
Final Single Point Energy	-1764.53434326
Nuclear Repulsion	3002.98334738	Eh
Dispersion correction	-0.026099862	Eh

Report data

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