thifensulfuron_CONF16_gas

Title:	thifensulfuron_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426145
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13N5O6S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
thifensulfuron_CONF16_gas
S	-1.647986	-1.692867	0.018258
S	-3.731290	2.050800	-0.118748
O	-2.235489	-2.668389	0.899814
O	-1.421177	-1.985063	-1.375877
O	-1.704214	2.524929	-2.001773
O	-0.823851	-0.615286	2.682696
O	-0.362518	0.784596	-1.578335
O	3.535364	-0.921823	-1.870462
N	-0.151205	-1.241507	0.598081
N	1.333005	-0.279261	2.110338
N	3.496052	0.383386	1.865192
N	2.382222	-0.648655	0.068621
N	4.609679	0.060857	-0.184871
C	-2.631367	-0.224707	0.179612
C	-2.473331	0.954001	-0.507836
C	-3.764175	-0.231727	1.022290
C	-4.450141	0.942633	0.952730
C	0.035828	-0.719419	1.848024
C	-1.394296	1.374773	-1.412662
C	2.436661	-0.185661	1.310393
C	4.556975	0.480528	1.069529
C	3.495789	-0.497140	-0.633254
C	5.789656	1.090504	1.644789
C	-0.729844	3.088500	-2.871909
C	2.372361	-1.527101	-2.428665
H	-4.041488	-1.065507	1.647292
H	0.611197	-1.165092	-0.081172
H	-5.345531	1.205620	1.493448
H	6.404328	1.528163	0.862546
H	5.539960	1.838035	2.393873
H	6.380632	0.315898	2.137780
H	-1.159367	4.015816	-3.237759
H	0.200806	3.299931	-2.345812
H	-0.517796	2.428197	-3.712031
H	2.084896	-2.426778	-1.882747
H	2.646428	-1.799060	-3.443912
H	1.528281	-0.838246	-2.451281
H	1.454518	0.100200	3.038179

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	C14	1.774420
S1	N9	1.667415
S1	O4	1.442371
S1	O3	1.440119
S2	C15	1.713715
S2	C17	1.700837
O5	C24	1.422725
O5	C19	1.328894
O6	C18	1.202734
O7	C19	1.200134
O8	C25	1.424966
O8	C22	1.308666
N9	C18	1.367448
N9	H27	1.023953
N10	C18	1.394710
N10	C20	1.366283
N10	H38	1.009775
N11	C21	1.329689
N11	C20	1.324359
N12	C20	1.326395
N12	C22	1.324997
N13	C22	1.324069
N13	C21	1.323790
C14	C16	1.411882
C14	C15	1.373649
C15	C19	1.469720
C16	C17	1.361804
C16	H26	1.078295
C17	H28	1.078546
C21	C23	1.490804
C23	H31	1.091928
C23	H30	1.087326
C23	H29	1.086863
C24	H33	1.089766
C24	H34	1.089389
C24	H32	1.085473
C25	H35	1.090908
C25	H37	1.089726
C25	H36	1.086186

Total SCF energy

	Value	Units
Total Energy	-1986.77563346	Eh
Nuclear Repulsion	2726.31436721	Eh
Electronic Energy	-4713.09000067	Eh
One Electron Energy	-8149.50955527	Eh
Two Electron Energy	3436.41955460	Eh
Potential Energy	-3967.41933538	Eh
Kinetic Energy	1980.64370192	Eh
Virial Ratio	2.00309593
Dispersion correction	-0.020614666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.05939	-14.88253	0.17686
y	6.81033	-4.79501	2.01532
z	-5.37614	4.97117	-0.40498
μ [Debye]			5.24425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77563346	Eh
Final Single Point Energy	-1986.79624812
Nuclear Repulsion	2726.31436721	Eh
Dispersion correction	-0.020614666	Eh

Report data

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