thifensulfuron_CONF38_gas

Title:	thifensulfuron_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426121
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_CONF38_gas
S	-1.700624	-0.439365	-1.897040
S	-3.715950	1.445422	1.382287
O	-2.392358	-1.571013	-2.457677
O	-1.318784	0.685393	-2.712189
O	-1.506637	3.150520	1.084056
O	-1.198118	-2.598354	0.105165
O	-0.220819	1.893696	-0.249807
O	5.242905	-1.390239	1.801082
N	-0.282427	-0.949660	-1.178629
N	0.992671	-2.137725	0.368963
N	2.230691	-0.395217	-0.537621
N	3.120255	-1.814414	1.111942
N	4.400457	-0.018495	0.266805
C	-2.682688	0.118662	-0.527585
C	-2.436863	1.212980	0.264974
C	-3.897331	-0.532185	-0.220573
C	-4.555188	0.085336	0.799435
C	-0.253518	-1.934114	-0.230652
C	-1.262862	2.098008	0.307960
C	2.148701	-1.416288	0.296760
C	3.377701	0.285393	-0.504960
C	4.216215	-1.082996	1.043959
C	3.481094	1.461031	-1.412600
C	-0.444199	4.078109	1.265301
C	5.134322	-2.507537	2.669789
H	-4.249216	-1.414342	-0.730889
H	0.543677	-0.346793	-1.279980
H	-5.498860	-0.203912	1.234241
H	4.391535	2.020836	-1.220933
H	3.482144	1.127783	-2.451533
H	2.609725	2.103631	-1.288634
H	-0.152521	4.537416	0.320999
H	-0.826426	4.840560	1.937602
H	0.430020	3.603480	1.711463
H	4.952374	-3.430823	2.119539
H	4.335674	-2.374036	3.399884
H	6.089423	-2.572212	3.183385
H	0.996652	-2.885814	1.046595

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	1.775176
S1	N9	1.669670
S1	O4	1.440608
S1	O3	1.439943
S2	C15	1.714200
S2	C17	1.701138
O5	C24	1.421987
O5	C19	1.330238
O6	C18	1.202604
O7	C19	1.199459
O8	C25	1.419435
O8	C22	1.312146
N9	C18	1.366984
N9	H27	1.027701
N10	C18	1.397849
N10	C20	1.364584
N10	H38	1.009375
N11	C21	1.334140
N11	C20	1.321174
N12	C20	1.329264
N12	C22	1.319364
N13	C22	1.330818
N13	C21	1.316814
C14	C16	1.411813
C14	C15	1.373358
C15	C19	1.470850
C16	C17	1.361809
C16	H26	1.078168
C17	H28	1.078535
C21	C23	1.488833
C23	H30	1.091072
C23	H31	1.089764
C23	H29	1.085827
C24	H34	1.090226
C24	H32	1.089837
C24	H33	1.086010
C25	H36	1.090275
C25	H35	1.090109
C25	H37	1.086362

Total SCF energy

	Value	Units
Total Energy	-1986.77480376	Eh
Nuclear Repulsion	2696.59373982	Eh
Electronic Energy	-4683.36854358	Eh
One Electron Energy	-8090.35916526	Eh
Two Electron Energy	3406.99062168	Eh
Potential Energy	-3967.42506076	Eh
Kinetic Energy	1980.65025700	Eh
Virial Ratio	2.00309219
Dispersion correction	-0.019670045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.18494	-15.58930	0.59565
y	5.02057	-4.29312	0.72745
z	7.52504	-5.26251	2.26253
μ [Debye]			6.22768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77480376	Eh
Final Single Point Energy	-1986.79447381
Nuclear Repulsion	2696.59373982	Eh
Dispersion correction	-0.019670045	Eh

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