bensulfuron_CONF532_gas

Title:	bensulfuron_CONF532_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427465
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_CONF532_gas
S	1.127383	-0.960624	-0.032594
O	1.449020	-2.305888	0.374094
O	1.623332	0.178893	0.716280
O	4.119621	2.329516	-0.557002
O	2.273567	2.060769	-1.773765
O	-1.154414	-2.520135	-1.282963
O	-6.442008	-0.006077	2.129899
O	-2.386329	2.179070	2.720385
N	-0.535418	-0.726471	-0.019353
N	-2.746376	-1.440867	-0.105347
N	-4.592167	-0.724007	1.007790
N	-2.534715	0.390420	1.311447
C	1.548989	-0.766486	-1.770792
C	3.041348	-0.820648	-1.895639
C	3.870510	0.279876	-1.642058
C	3.622592	-2.048470	-2.188524
C	5.252583	0.123410	-1.710600
C	4.996952	-2.190717	-2.272743
C	5.814849	-1.099370	-2.034714
C	3.308876	1.628021	-1.340847
C	-1.433279	-1.631083	-0.518803
C	-3.302347	-0.547461	0.779461
C	-5.156130	0.121617	1.856644
C	-3.114204	1.230279	2.162795
C	-4.458612	1.147079	2.485936
C	3.693279	3.637811	-0.207811
C	-7.164008	-1.058963	1.510558
C	-1.006977	2.270357	2.389089
H	1.118264	0.171359	-2.109706
H	1.073311	-1.597567	-2.290274
H	2.983547	-2.906822	-2.349274
H	-0.893217	-0.002052	0.611702
H	5.899366	0.966367	-1.513760
H	5.426028	-3.154009	-2.513354
H	6.890347	-1.198332	-2.093179
H	-3.395577	-2.111165	-0.489044
H	-4.930216	1.827921	3.177461
H	2.744486	3.614763	0.327896
H	4.466228	4.040119	0.441050
H	3.585364	4.275963	-1.085371
H	-6.756483	-2.036313	1.770113
H	-8.180118	-0.978175	1.887119
H	-7.169727	-0.962049	0.424624
H	-0.455434	1.373211	2.672539
H	-0.854807	2.456537	1.325035
H	-0.625999	3.114975	2.956283

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	1.799104
S1	N9	1.679259
S1	O3	1.450957
S1	O2	1.441728
O4	C26	1.419626
O4	C20	1.328087
O5	C20	1.202728
O6	C21	1.205039
O7	C27	1.418956
O7	C23	1.320779
O8	C28	1.421514
O8	C24	1.319437
N9	C21	1.368915
N9	H32	1.025199
N10	C21	1.389731
N10	C22	1.374832
N10	H36	1.008952
N11	C23	1.324269
N11	C22	1.321718
N12	C24	1.328896
N12	C22	1.323589
C13	C14	1.498551
C13	H30	1.089416
C13	H29	1.086250
C14	C15	1.401059
C14	C16	1.389667
C15	C20	1.491193
C15	C17	1.392589
C16	C18	1.384266
C16	H31	1.082122
C17	C19	1.384335
C17	H33	1.080579
C18	C19	1.384432
C18	H34	1.081634
C19	H35	1.081623
C23	C25	1.390724
C24	C25	1.385199
C25	H37	1.078964
C26	H40	1.090411
C26	H38	1.089826
C26	H39	1.086426
C27	H43	1.090265
C27	H41	1.090256
C27	H42	1.086648
C28	H45	1.090885
C28	H44	1.090603
C28	H46	1.086385

Total SCF energy

	Value	Units
Total Energy	-1764.50704333	Eh
Nuclear Repulsion	2902.25002156	Eh
Electronic Energy	-4666.75706489	Eh
One Electron Energy	-8187.81461973	Eh
Two Electron Energy	3521.05755484	Eh
Potential Energy	-3522.70303601	Eh
Kinetic Energy	1758.19599268	Eh
Virial Ratio	2.00358950
Dispersion correction	-0.023751308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88290	-1.57243	-0.68953
y	7.54195	-6.56330	0.97865
z	0.49485	-0.43104	0.06381
μ [Debye]			3.04727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50704333	Eh
Final Single Point Energy	-1764.53079464
Nuclear Repulsion	2902.25002156	Eh
Dispersion correction	-0.023751308	Eh

Report data

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