tribenuron_CONF18_gas

Title:	tribenuron_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426010
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tribenuron_CONF18_gas
S	1.527973	-0.015000	1.631650
O	1.465758	1.432076	1.666002
O	1.880422	-0.770263	2.806993
O	2.525029	2.463320	-1.574083
O	0.463223	-2.666213	0.882245
O	0.655990	1.294604	-1.211024
O	-3.125826	2.412484	0.348368
N	0.011830	-0.467196	1.108777
N	-1.612281	-1.946062	0.266103
N	-3.650902	-1.381642	-0.623732
N	-2.321197	0.288537	0.334355
N	-4.407717	0.849037	-0.588243
C	2.634658	-0.497498	0.320408
C	2.775188	0.267353	-0.838518
C	3.446714	-1.594994	0.552470
C	3.759647	-0.087999	-1.752008
C	-0.310409	-1.749057	0.771909
C	4.406157	-1.950400	-0.382344
C	4.564874	-1.194791	-1.530352
C	1.852713	1.386989	-1.196621
C	-2.548119	-0.976502	-0.014089
C	-1.971261	-3.320519	-0.078285
C	-4.542313	-0.430496	-0.890094
C	-3.273829	1.150574	0.026724
C	-5.779120	-0.847808	-1.611646
C	1.753582	3.583120	-1.994131
C	-1.928544	2.814059	1.005043
H	-0.660860	0.277209	0.894570
H	3.331346	-2.166511	1.461412
H	3.892246	0.497933	-2.651132
H	5.033301	-2.812867	-0.203252
H	5.319569	-1.461384	-2.257924
H	-1.203743	-3.983800	0.299405
H	-2.926852	-3.579347	0.368575
H	-2.052966	-3.442738	-1.156556
H	-5.549322	-0.997658	-2.668299
H	-6.148333	-1.796447	-1.227001
H	-6.549088	-0.085505	-1.534735
H	2.469816	4.342414	-2.294362
H	1.107052	3.334994	-2.835965
H	1.139665	3.965832	-1.178665
H	-1.785481	2.286528	1.948916
H	-2.048131	3.875089	1.205304
H	-1.053750	2.658433	0.373602

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	1.782389
S1	N8	1.666303
S1	O2	1.448820
S1	O3	1.440859
O4	C26	1.423209
O4	C20	1.324000
O5	C17	1.204930
O6	C20	1.200370
O7	C27	1.423365
O7	C24	1.310640
N8	C17	1.363996
N8	H28	1.025931
N9	C22	1.461712
N9	C17	1.410504
N9	C21	1.376353
N10	C23	1.330504
N10	C21	1.323606
N11	C21	1.331627
N11	C24	1.321080
N12	C24	1.324693
N12	C23	1.321527
C13	C14	1.395656
C13	C15	1.384841
C14	C20	1.494250
C14	C16	1.389208
C15	C18	1.385901
C15	H29	1.079869
C16	C19	1.386546
C16	H30	1.081352
C18	C19	1.383495
C18	H31	1.081311
C19	H32	1.081664
C22	H35	1.088247
C22	H34	1.086200
C22	H33	1.082440
C23	C25	1.491468
C25	H36	1.091686
C25	H37	1.088203
C25	H38	1.086219
C26	H41	1.090113
C26	H40	1.090070
C26	H39	1.086120
C27	H42	1.090712
C27	H44	1.090047
C27	H43	1.086366

Total SCF energy

	Value	Units
Total Energy	-1705.31217799	Eh
Nuclear Repulsion	2890.01147534	Eh
Electronic Energy	-4595.32365333	Eh
One Electron Energy	-8082.33883784	Eh
Two Electron Energy	3487.01518451	Eh
Potential Energy	-3404.56476586	Eh
Kinetic Energy	1699.25258787	Eh
Virial Ratio	2.00356603
Dispersion correction	-0.024634299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.99552	7.19149	0.19597
y	1.37141	-1.19521	0.17620
z	-10.87082	9.04218	-1.82864
μ [Debye]			4.69605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31217799	Eh
Final Single Point Energy	-1705.33681229
Nuclear Repulsion	2890.01147534	Eh
Dispersion correction	-0.024634299	Eh

Report data

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