tritosulfuron_CONF4_gas

Title:	tritosulfuron_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426969
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9F6N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
tritosulfuron_CONF4_gas
S	2.349997	1.198506	-1.035135
F	3.143072	-0.798405	3.029183
F	3.490601	1.166074	2.263857
F	1.655425	0.120826	1.799571
F	-5.674081	-1.430072	-1.458492
F	-5.842252	-1.398889	0.690179
F	-6.395279	0.335915	-0.465369
O	2.654665	1.534817	-2.400970
O	2.345266	2.208770	-0.005509
O	1.011882	-1.020801	-2.592111
O	-2.462181	2.119481	1.660223
N	0.803543	0.553616	-0.957953
N	-1.021385	-0.706670	-1.669304
N	-3.206423	-0.674974	-1.045085
N	-1.672271	0.752724	0.022956
N	-3.933552	0.777949	0.663889
C	3.400156	-0.180380	-0.580024
C	3.618753	-0.627139	0.731779
C	4.025526	-0.806832	-1.647562
C	4.480479	-1.697927	0.924671
C	2.977669	-0.017941	1.956475
C	4.876840	-1.878579	-1.431819
C	5.106317	-2.320746	-0.144999
C	0.341837	-0.418266	-1.798014
C	-1.984179	-0.182039	-0.865152
C	-4.112861	-0.147084	-0.251571
C	-2.679104	1.199293	0.762229
C	-5.533672	-0.670718	-0.382393
C	-1.141046	2.626921	1.833512
H	3.844153	-0.461521	-2.653881
H	4.672722	-2.063839	1.922033
H	0.156077	0.975977	-0.289502
H	5.353093	-2.360076	-2.274546
H	5.770146	-3.154447	0.038573
H	-1.347096	-1.421899	-2.304726
H	-1.218736	3.375860	2.615292
H	-0.764816	3.094313	0.923205
H	-0.448636	1.847013	2.148634

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	C17	1.792006
S1	N12	1.677307
S1	O9	1.442493
S1	O8	1.439247
F2	C21	1.336856
F3	C21	1.326452
F4	C21	1.338732
F5	C28	1.324508
F6	C28	1.332616
F7	C28	1.327615
O10	C24	1.201082
O11	C29	1.425806
O11	C27	1.303915
N12	C24	1.365075
N12	H32	1.021972
N13	C24	1.399327
N13	C25	1.359732
N13	H35	1.010644
N14	C25	1.330128
N14	C26	1.315280
N15	C25	1.326576
N15	C27	1.326522
N16	C27	1.326967
N16	C26	1.313737
C17	C18	1.402927
C17	C19	1.386783
C18	C21	1.510626
C18	C20	1.387936
C19	C22	1.385613
C19	H30	1.079265
C20	C23	1.387001
C20	H31	1.079620
C22	C23	1.379883
C22	H33	1.081131
C23	H34	1.081400
C26	C28	1.519872
C29	H37	1.090258
C29	H38	1.089491
C29	H36	1.085415

Total SCF energy

	Value	Units
Total Energy	-2072.98822200	Eh
Nuclear Repulsion	3247.26303232	Eh
Electronic Energy	-5320.25125433	Eh
One Electron Energy	-9314.88292392	Eh
Two Electron Energy	3994.63166959	Eh
Potential Energy	-4139.22377682	Eh
Kinetic Energy	2066.23555481	Eh
Virial Ratio	2.00326810
Dispersion correction	-0.020600904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.87931	-22.62437	1.25494
y	1.56828	-2.58810	-1.01982
z	-5.16394	5.61296	0.44902
μ [Debye]			4.26578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.988222	Eh
Final Single Point Energy	-2073.00882291
Nuclear Repulsion	3247.26303232	Eh
Dispersion correction	-0.020600904	Eh

Report data

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