bensulfuron_CONF466_gas

Title:	bensulfuron_CONF466_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427505
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_CONF466_gas
S	2.529502	-0.807322	1.580522
O	3.397797	-1.951627	1.662175
O	2.441333	0.141403	2.675210
O	2.300319	-0.635574	-2.708354
O	0.093278	-0.799061	-2.973865
O	1.253253	-2.635951	-0.445086
O	-4.626628	0.500026	-1.042848
O	-2.026608	1.748092	2.597508
N	0.932951	-1.266928	1.349940
N	-0.813780	-1.794678	-0.094292
N	-2.730659	-0.663201	-0.549458
N	-1.415985	-0.033413	1.304784
C	2.925942	0.092369	0.051598
C	1.815255	1.019115	-0.347231
C	0.928525	0.778319	-1.409253
C	1.592272	2.135633	0.458383
C	-0.175563	1.613584	-1.583969
C	0.511223	2.974814	0.254754
C	-0.390633	2.702751	-0.761242
C	1.047357	-0.311776	-2.426780
C	0.525555	-1.952681	0.232504
C	-1.682840	-0.780224	0.245371
C	-3.567012	0.324242	-0.273425
C	-2.257876	0.960697	1.563687
C	-3.380668	1.202552	0.788589
C	2.493339	-1.730413	-3.600662
C	-4.811718	-0.378712	-2.142966
C	-0.910846	1.474670	3.434108
H	3.171745	-0.657939	-0.690695
H	3.839459	0.637988	0.299415
H	2.275444	2.340664	1.271560
H	0.235965	-0.638874	1.768087
H	-0.866251	1.401692	-2.388358
H	0.368981	3.833821	0.897001
H	-1.251142	3.338396	-0.918609
H	-1.069272	-2.270237	-0.948505
H	-4.068714	2.005560	1.003721
H	2.087185	-1.513095	-4.588467
H	3.568742	-1.868166	-3.670663
H	2.032392	-2.636621	-3.209637
H	-5.713964	-0.035901	-2.642335
H	-3.971283	-0.341610	-2.836576
H	-4.945716	-1.410571	-1.817468
H	-0.939392	2.229385	4.215357
H	-0.979988	0.486309	3.890621
H	0.034938	1.549984	2.897371

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	1.817751
S1	N9	1.677314
S1	O3	1.451273
S1	O2	1.438762
O4	C26	1.425532
O4	C20	1.324403
O5	C20	1.202920
O6	C21	1.206454
O7	C27	1.420105
O7	C23	1.321249
O8	C28	1.421121
O8	C24	1.319948
N9	C21	1.372914
N9	H32	1.027175
N10	C21	1.387652
N10	C22	1.378315
N10	H36	1.010501
N11	C23	1.323149
N11	C22	1.320368
N12	C24	1.328181
N12	C22	1.323365
C13	C14	1.500516
C13	H30	1.092532
C13	H29	1.083688
C14	C15	1.404337
C14	C16	1.394757
C15	C20	1.495924
C15	C17	1.395422
C16	C18	1.383603
C16	H31	1.081674
C17	C19	1.381817
C17	H33	1.081198
C18	C19	1.385500
C18	H34	1.081946
C19	H35	1.081335
C23	C25	1.390693
C24	C25	1.385616
C25	H37	1.079125
C26	H38	1.089930
C26	H40	1.089305
C26	H39	1.086447
C27	H42	1.090322
C27	H43	1.090246
C27	H41	1.086709
C28	H45	1.090891
C28	H46	1.090076
C28	H44	1.086628

Total SCF energy

	Value	Units
Total Energy	-1764.50226671	Eh
Nuclear Repulsion	3206.01787866	Eh
Electronic Energy	-4970.52014537	Eh
One Electron Energy	-8794.52846160	Eh
Two Electron Energy	3824.00831623	Eh
Potential Energy	-3522.68870326	Eh
Kinetic Energy	1758.18643656	Eh
Virial Ratio	2.00359224
Dispersion correction	-0.034635342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.84727	4.56137	-1.28590
y	6.35395	-4.88011	1.47384
z	-7.09795	6.16092	-0.93703
μ [Debye]			5.51269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50226671	Eh
Final Single Point Energy	-1764.53690205
Nuclear Repulsion	3206.01787866	Eh
Dispersion correction	-0.034635342	Eh

Report data

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