bensulfuron_CONF527_gas

Title:	bensulfuron_CONF527_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427468
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_CONF527_gas
S	0.545240	-0.133617	-1.428043
O	0.908543	1.203227	-0.996060
O	0.120996	-0.379175	-2.783836
O	4.165712	2.131216	-0.142989
O	3.300119	0.371763	0.913326
O	-1.072830	-2.680046	-1.083486
O	-6.015072	-0.507369	3.021161
O	-2.489461	2.429116	2.300150
N	-0.663877	-0.561734	-0.346664
N	-2.539074	-1.743293	0.352713
N	-4.274952	-1.129868	1.685840
N	-2.488848	0.367993	1.322956
C	1.874759	-1.276533	-1.022603
C	3.092599	-0.867466	-1.793870
C	3.940897	0.170645	-1.386448
C	3.331941	-1.494675	-3.010635
C	5.013655	0.533247	-2.196634
C	4.411459	-1.139908	-3.801449
C	5.257060	-0.123443	-3.390848
C	3.746247	0.872567	-0.084972
C	-1.387079	-1.720915	-0.425030
C	-3.116652	-0.784342	1.150964
C	-4.852811	-0.224683	2.461077
C	-3.080537	1.266031	2.103035
C	-4.297156	1.024028	2.719061
C	4.028088	2.903711	1.040227
C	-6.606914	-1.769014	2.754166
C	-1.240053	2.678793	1.669279
H	1.522969	-2.263759	-1.319976
H	2.015008	-1.247863	0.054189
H	2.656221	-2.272277	-3.342295
H	-1.019682	0.179790	0.265567
H	5.671021	1.334886	-1.891606
H	4.583272	-1.650243	-4.739586
H	6.101617	0.166122	-4.001423
H	-3.058436	-2.605766	0.286590
H	-4.780149	1.752336	3.351861
H	4.605490	2.486700	1.865982
H	4.405382	3.892947	0.796059
H	2.983906	2.977878	1.344287
H	-6.805260	-1.905934	1.690845
H	-5.980395	-2.591662	3.099746
H	-7.545663	-1.773439	3.301591
H	-1.315884	2.651771	0.581621
H	-0.951313	3.679062	1.979805
H	-0.473655	1.970118	1.986669

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	1.799516
S1	N9	1.677685
S1	O2	1.451120
S1	O3	1.441685
O4	C26	1.419750
O4	C20	1.327974
O5	C20	1.202678
O6	C21	1.205093
O7	C27	1.418912
O7	C23	1.320779
O8	C28	1.421744
O8	C24	1.319467
N9	C21	1.368526
N9	H32	1.025320
N10	C21	1.390136
N10	C22	1.374914
N10	H36	1.008944
N11	C23	1.324490
N11	C22	1.321794
N12	C24	1.328567
N12	C22	1.323478
C13	C14	1.498440
C13	H29	1.089404
C13	H30	1.086266
C14	C15	1.401170
C14	C16	1.389674
C15	C20	1.491450
C15	C17	1.392369
C16	C18	1.384415
C16	H31	1.082248
C17	C19	1.384426
C17	H33	1.080647
C18	C19	1.384498
C18	H34	1.081694
C19	H35	1.081631
C23	C25	1.390894
C24	C25	1.384996
C25	H37	1.078958
C26	H38	1.090487
C26	H40	1.090078
C26	H39	1.086534
C27	H41	1.090293
C27	H42	1.090276
C27	H43	1.086712
C28	H46	1.091019
C28	H44	1.090633
C28	H45	1.086432

Total SCF energy

	Value	Units
Total Energy	-1764.50715296	Eh
Nuclear Repulsion	2907.97228608	Eh
Electronic Energy	-4672.47943904	Eh
One Electron Energy	-8199.23175622	Eh
Two Electron Energy	3526.75231718	Eh
Potential Energy	-3522.70130142	Eh
Kinetic Energy	1758.19414846	Eh
Virial Ratio	2.00359062
Dispersion correction	-0.023893236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.99940	-3.19628	-0.19689
y	4.54107	-4.21898	0.32208
z	5.76799	-4.57195	1.19603
μ [Debye]			3.18790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50715296	Eh
Final Single Point Energy	-1764.5310462
Nuclear Repulsion	2907.97228608	Eh
Dispersion correction	-0.023893236	Eh

Report data

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