bensulfuron_CONF475_gas

Title:	bensulfuron_CONF475_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427496
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_CONF475_gas
S	1.217028	-2.681403	-0.487534
O	0.130396	-3.203091	-1.291575
O	2.094825	-3.555317	0.245852
O	3.102412	1.078171	-0.569754
O	1.226299	2.033848	0.172873
O	2.215267	-1.016302	1.862742
O	-3.476230	0.009669	-0.520016
O	-3.118407	2.943486	3.064230
N	0.452124	-1.604200	0.535260
N	0.207920	-0.054058	2.240825
N	-1.653861	-0.061641	0.850333
N	-1.456651	1.435597	2.661176
C	2.232772	-1.602089	-1.524024
C	1.382044	-0.606331	-2.249395
C	1.129681	0.690063	-1.783018
C	0.712127	-1.040801	-3.391354
C	0.199554	1.493478	-2.439651
C	-0.176177	-0.221282	-4.064809
C	-0.443867	1.049715	-3.580442
C	1.800983	1.325339	-0.610711
C	1.053445	-0.913310	1.554994
C	-1.021312	0.455808	1.890442
C	-2.823276	0.478303	0.526790
C	-2.629356	1.955704	2.335280
C	-3.382643	1.517638	1.251182
C	3.838239	1.640317	0.515123
C	-2.878968	-1.026957	-1.288316
C	-2.348065	3.422187	4.155043
H	2.727075	-2.285916	-2.217660
H	2.994163	-1.174796	-0.877806
H	0.885388	-2.045657	-3.752652
H	-0.513661	-1.340954	0.302903
H	-0.007334	2.482331	-2.053545
H	-0.670775	-0.582457	-4.956559
H	-1.149105	1.693798	-4.088043
H	0.665569	0.452911	2.983359
H	-4.333380	1.957052	0.992047
H	4.870218	1.341650	0.355979
H	3.768175	2.727784	0.518099
H	3.492135	1.249381	1.470117
H	-3.575669	-1.229716	-2.097121
H	-1.921383	-0.720296	-1.711511
H	-2.736271	-1.938135	-0.705869
H	-2.180290	2.647448	4.903704
H	-1.380780	3.805554	3.829093
H	-2.930010	4.229061	4.592599

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	1.808581
S1	N9	1.670794
S1	O2	1.448934
S1	O3	1.439482
O4	C26	1.426327
O4	C20	1.325325
O5	C20	1.202602
O6	C21	1.206295
O7	C27	1.421830
O7	C23	1.319761
O8	C28	1.418610
O8	C24	1.321458
N9	C21	1.370684
N9	H32	1.027633
N10	C21	1.386936
N10	C22	1.376133
N10	H36	1.008869
N11	C23	1.328063
N11	C22	1.322762
N12	C24	1.323615
N12	C22	1.320431
C13	C14	1.497142
C13	H29	1.092285
C13	H30	1.086229
C14	C15	1.400654
C14	C16	1.393421
C15	C20	1.492825
C15	C17	1.393477
C16	C18	1.383560
C16	H31	1.081800
C17	C19	1.382867
C17	H33	1.081532
C18	C19	1.386255
C18	H34	1.081801
C19	H35	1.081602
C23	C25	1.384865
C24	C25	1.390903
C25	H37	1.078952
C26	H39	1.089726
C26	H40	1.088408
C26	H38	1.086052
C27	H42	1.090919
C27	H43	1.090804
C27	H41	1.086586
C28	H44	1.090350
C28	H45	1.090346
C28	H46	1.086812

Total SCF energy

	Value	Units
Total Energy	-1764.50479000	Eh
Nuclear Repulsion	3139.85882779	Eh
Electronic Energy	-4904.36361779	Eh
One Electron Energy	-8662.47917201	Eh
Two Electron Energy	3758.11555422	Eh
Potential Energy	-3522.69910880	Eh
Kinetic Energy	1758.19431879	Eh
Virial Ratio	2.00358918
Dispersion correction	-0.031431657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.77234	1.24714	-0.52520
y	10.72375	-8.85128	1.87247
z	-2.79479	2.11151	-0.68328
μ [Debye]			5.23934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50479	Eh
Final Single Point Energy	-1764.53622166
Nuclear Repulsion	3139.85882779	Eh
Dispersion correction	-0.031431657	Eh

Report data

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