bensulfuron_CONF469_gas

Title:	bensulfuron_CONF469_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427502
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_CONF469_gas
S	1.746140	-2.066460	-0.720959
O	1.411519	-1.624555	-2.062190
O	2.397104	-3.328811	-0.494599
O	3.257682	0.677989	-2.334080
O	1.369864	1.478866	-3.211504
O	0.960527	-2.628416	2.152627
O	-2.639617	0.903135	-1.598943
O	-4.047589	1.769411	2.735477
N	0.269048	-1.990007	0.071218
N	-0.996509	-1.520542	1.963986
N	-1.819180	-0.333583	0.139208
N	-2.526784	0.113847	2.347185
C	2.709136	-0.769763	0.100934
C	1.912475	0.493478	0.228084
C	1.542418	1.309821	-0.850924
C	1.411488	0.799626	1.491614
C	0.653461	2.361322	-0.640826
C	0.550297	1.865019	1.695951
C	0.156674	2.642735	0.620015
C	2.020923	1.148922	-2.257198
C	0.152020	-2.097189	1.434200
C	-1.812532	-0.537456	1.445612
C	-2.596579	0.647948	-0.308934
C	-3.307572	1.079003	1.884444
C	-3.383339	1.413759	0.539060
C	3.750561	0.392227	-3.638968
C	-1.880903	0.097000	-2.494394
C	-3.983104	1.437121	4.112577
H	3.617371	-0.674622	-0.490828
H	2.977661	-1.170079	1.078192
H	1.696248	0.178505	2.332195
H	-0.450185	-1.428715	-0.400719
H	0.352960	2.967482	-1.484642
H	0.179876	2.073843	2.690867
H	-0.531501	3.465468	0.758266
H	-1.063582	-1.620049	2.966085
H	-4.022447	2.202900	0.173921
H	3.129156	-0.351800	-4.135538
H	3.797585	1.290392	-4.254280
H	4.752336	-0.004452	-3.498525
H	-2.168933	-0.952899	-2.428940
H	-2.108690	0.471423	-3.488044
H	-0.810585	0.191343	-2.323380
H	-2.978626	1.570806	4.515834
H	-4.666605	2.119180	4.611256
H	-4.296202	0.409208	4.297550

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	1.812262
S1	N9	1.677853
S1	O2	1.451259
S1	O3	1.438236
O4	C26	1.423841
O4	C20	1.325617
O5	C20	1.201433
O6	C21	1.204999
O7	C27	1.423844
O7	C23	1.315711
O8	C28	1.418090
O8	C24	1.322326
N9	C21	1.372189
N9	H32	1.027166
N10	C21	1.390077
N10	C22	1.378790
N10	H36	1.009259
N11	C23	1.329881
N11	C22	1.322233
N12	C24	1.324872
N12	C22	1.321811
C13	C14	1.498871
C13	H30	1.089675
C13	H29	1.088175
C14	C15	1.402717
C14	C16	1.393278
C15	C20	1.494143
C15	C17	1.392853
C16	C18	1.385087
C16	H31	1.083262
C17	C19	1.384092
C17	H33	1.081553
C18	C19	1.384709
C18	H34	1.081978
C19	H35	1.081475
C23	C25	1.387282
C24	C25	1.388474
C25	H37	1.079133
C26	H39	1.089734
C26	H38	1.089175
C26	H40	1.086569
C27	H41	1.090657
C27	H43	1.087992
C27	H42	1.086011
C28	H44	1.090625
C28	H46	1.090344
C28	H45	1.086765

Total SCF energy

	Value	Units
Total Energy	-1764.50377228	Eh
Nuclear Repulsion	3170.22985712	Eh
Electronic Energy	-4934.73362940	Eh
One Electron Energy	-8722.78385859	Eh
Two Electron Energy	3788.05022919	Eh
Potential Energy	-3522.69530336	Eh
Kinetic Energy	1758.19153107	Eh
Virial Ratio	2.00359019
Dispersion correction	-0.033635078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.48767	1.65692	-0.83076
y	10.24540	-8.44029	1.80511
z	0.65030	0.37001	1.02031
μ [Debye]			5.67773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50377228	Eh
Final Single Point Energy	-1764.53740736
Nuclear Repulsion	3170.22985712	Eh
Dispersion correction	-0.033635078	Eh

Report data

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