bensulfuron_CONF520_gas

Title:	bensulfuron_CONF520_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427475
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_CONF520_gas
S	0.545708	-1.261124	-1.161470
O	0.107415	-0.140566	-1.971658
O	0.478325	-2.608023	-1.668599
O	2.112835	2.590194	-2.865375
O	2.058620	1.930506	-0.740759
O	0.420696	-2.882176	1.408670
O	-3.147804	2.239142	0.761843
O	-4.603912	0.269771	4.710245
N	-0.378283	-1.102774	0.225676
N	-1.286422	-1.687244	2.278585
N	-2.224247	0.284155	1.484132
N	-2.945590	-0.715627	3.494479
C	2.219238	-0.951088	-0.564895
C	3.106746	-0.678935	-1.739886
C	3.166964	0.568170	-2.377684
C	3.846775	-1.736019	-2.255477
C	3.990554	0.725036	-3.489769
C	4.670786	-1.567423	-3.355440
C	4.747719	-0.329600	-3.970437
C	2.385622	1.738708	-1.882912
C	-0.346449	-1.961215	1.288991
C	-2.189222	-0.659253	2.411777
C	-3.094306	1.272220	1.658182
C	-3.815153	0.271502	3.650596
C	-3.944679	1.324013	2.750235
C	1.373244	3.750624	-2.518932
C	-2.262899	2.190991	-0.350711
C	-4.486040	-0.794991	5.640505
H	2.518458	-1.852804	-0.031856
H	2.169707	-0.117523	0.129519
H	3.772070	-2.707614	-1.784416
H	-1.020281	-0.304651	0.276746
H	4.045305	1.682577	-3.987107
H	5.244172	-2.403131	-3.733476
H	5.388197	-0.183920	-4.829861
H	-1.277242	-2.343615	3.044721
H	-4.654226	2.124028	2.893833
H	1.259204	4.317585	-3.438774
H	0.388277	3.490508	-2.130522
H	1.893586	4.357635	-1.777931
H	-2.432998	1.311040	-0.972250
H	-2.481086	3.081966	-0.933285
H	-1.215456	2.209519	-0.044238
H	-5.222074	-0.590847	6.413564
H	-4.699484	-1.760172	5.180428
H	-3.491721	-0.834755	6.086231

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	1.803532
S1	N9	1.674219
S1	O2	1.450571
S1	O3	1.440784
O4	C26	1.419019
O4	C20	1.328411
O5	C20	1.203424
O6	C21	1.204576
O7	C27	1.422375
O7	C23	1.319554
O8	C28	1.418801
O8	C24	1.320984
N9	C21	1.366958
N9	H32	1.025558
N10	C21	1.392087
N10	C22	1.374610
N10	H36	1.008896
N11	C23	1.327994
N11	C22	1.323545
N12	C24	1.324740
N12	C22	1.321936
C13	C14	1.497445
C13	H29	1.089383
C13	H30	1.086045
C14	C15	1.402028
C14	C16	1.389570
C15	C20	1.491796
C15	C17	1.392710
C16	C18	1.384680
C16	H31	1.082348
C17	C19	1.384412
C17	H33	1.080383
C18	C19	1.384321
C18	H34	1.081707
C19	H35	1.081686
C23	C25	1.385062
C24	C25	1.391117
C25	H37	1.078935
C26	H39	1.090267
C26	H40	1.090092
C26	H38	1.086535
C27	H43	1.091515
C27	H41	1.090669
C27	H42	1.086662
C28	H46	1.090378
C28	H45	1.090323
C28	H44	1.086757

Total SCF energy

	Value	Units
Total Energy	-1764.50619997	Eh
Nuclear Repulsion	2931.52305098	Eh
Electronic Energy	-4696.02925095	Eh
One Electron Energy	-8246.24281790	Eh
Two Electron Energy	3550.21356694	Eh
Potential Energy	-3522.70079793	Eh
Kinetic Energy	1758.19459796	Eh
Virial Ratio	2.00358982
Dispersion correction	-0.024609124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35873	-0.52344	-0.16471
y	9.57651	-8.21599	1.36052
z	0.37680	0.32367	0.70047
μ [Debye]			3.91205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50619997	Eh
Final Single Point Energy	-1764.5308091
Nuclear Repulsion	2931.52305098	Eh
Dispersion correction	-0.024609124	Eh

Report data

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