bensulfuron_CONF471_gas

Title:	bensulfuron_CONF471_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427500
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_CONF471_gas
S	2.398250	-1.077124	1.422491
O	2.970437	-2.383089	1.621151
O	2.445468	-0.066795	2.460152
O	1.805404	-0.719374	-2.754480
O	-0.325188	-0.149494	-2.404340
O	0.824654	-2.886910	-0.450832
O	-5.243765	0.063011	-0.393719
O	-1.912963	2.115883	2.111777
N	0.767673	-1.185398	1.069974
N	-1.159232	-1.907737	0.003513
N	-3.203039	-0.931258	-0.186403
N	-1.522343	0.110077	1.098175
C	3.097154	-0.380899	-0.093974
C	2.460094	0.934207	-0.420148
C	1.384951	1.079503	-1.306006
C	2.888588	2.053886	0.289817
C	0.746476	2.312310	-1.423824
C	2.280277	3.286552	0.131852
C	1.193422	3.414792	-0.718913
C	0.848229	0.000791	-2.187711
C	0.210408	-2.052403	0.167180
C	-1.987561	-0.856555	0.323990
C	-4.015443	0.075356	0.093435
C	-2.344586	1.119160	1.361978
C	-3.641107	1.161862	0.877199
C	1.397100	-1.783821	-3.611689
C	-5.630483	-1.023728	-1.219718
C	-0.565070	2.094366	2.563541
H	2.998419	-1.143786	-0.860895
H	4.160102	-0.267167	0.130169
H	3.709820	1.952907	0.986630
H	0.159110	-0.443972	1.437675
H	-0.101581	2.404381	-2.088633
H	2.644043	4.140770	0.687038
H	0.697056	4.368544	-0.836171
H	-1.553679	-2.548603	-0.668659
H	-4.311971	1.979414	1.091017
H	0.809756	-2.522382	-3.069325
H	0.822354	-1.409581	-4.458548
H	2.314789	-2.242443	-3.968234
H	-5.598502	-1.971916	-0.682397
H	-6.652930	-0.812709	-1.521414
H	-4.998291	-1.104204	-2.104159
H	-0.434893	3.007251	3.138265
H	-0.361677	1.237629	3.207259
H	0.142021	2.091414	1.732969

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	1.809105
S1	N9	1.671757
S1	O3	1.449046
S1	O2	1.439586
O4	C26	1.426382
O4	C20	1.325160
O5	C20	1.202673
O6	C21	1.206499
O7	C27	1.418741
O7	C23	1.321456
O8	C28	1.421749
O8	C24	1.319831
N9	C21	1.370138
N9	H32	1.027261
N10	C21	1.386949
N10	C22	1.376161
N10	H36	1.009016
N11	C23	1.323473
N11	C22	1.320405
N12	C24	1.328128
N12	C22	1.322939
C13	C14	1.497244
C13	H30	1.092261
C13	H29	1.086238
C14	C15	1.400638
C14	C16	1.393319
C15	C20	1.493015
C15	C17	1.393321
C16	C18	1.383640
C16	H31	1.081743
C17	C19	1.382797
C17	H33	1.081503
C18	C19	1.386182
C18	H34	1.081779
C19	H35	1.081560
C23	C25	1.391010
C24	C25	1.384847
C25	H37	1.078966
C26	H39	1.089752
C26	H38	1.088395
C26	H40	1.086099
C27	H41	1.090320
C27	H43	1.090128
C27	H42	1.086714
C28	H46	1.090796
C28	H45	1.090752
C28	H44	1.086560

Total SCF energy

	Value	Units
Total Energy	-1764.50489406	Eh
Nuclear Repulsion	3140.74325892	Eh
Electronic Energy	-4905.24815298	Eh
One Electron Energy	-8664.24455556	Eh
Two Electron Energy	3758.99640258	Eh
Potential Energy	-3522.69977782	Eh
Kinetic Energy	1758.19488377	Eh
Virial Ratio	2.00358891
Dispersion correction	-0.031447552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.82548	3.94541	-0.88007
y	6.65041	-5.22271	1.42770
z	-7.65475	6.45474	-1.20000
μ [Debye]			5.24182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50489406	Eh
Final Single Point Energy	-1764.53634161
Nuclear Repulsion	3140.74325892	Eh
Dispersion correction	-0.031447552	Eh

Report data

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