tritosulfuron_CONF6_gas

Title:	tritosulfuron_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426967
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_CONF6_gas
S	2.229847	0.432508	-1.566660
F	3.151663	0.741256	2.920544
F	3.448529	2.134027	1.324376
F	1.648404	0.941907	1.416935
F	-5.683430	-1.222352	1.518073
F	-6.459476	0.223163	0.118237
F	-5.854391	-1.722715	-0.571324
O	2.449813	0.002903	-2.923571
O	2.243334	1.832940	-1.216238
O	0.900302	-2.289357	-1.609741
O	-2.438925	2.672083	0.417064
N	0.716692	-0.083231	-1.069564
N	-1.104341	-1.523094	-0.906186
N	-3.272998	-1.123743	-0.339274
N	-1.706015	0.624681	-0.244397
N	-3.946293	1.035133	0.332830
C	3.369759	-0.473070	-0.524249
C	3.649710	-0.164332	0.814687
C	4.035663	-1.510331	-1.159267
C	4.624381	-0.905917	1.468124
C	2.972319	0.928028	1.609024
C	5.000443	-2.241228	-0.485370
C	5.299785	-1.932288	0.825830
C	0.247394	-1.354623	-1.232753
C	-2.045879	-0.636260	-0.484260
C	-4.154816	-0.232261	0.064824
C	-2.685906	1.417886	0.161688
C	-5.569609	-0.744130	0.277535
C	-1.110334	3.166136	0.259126
H	3.802473	-1.747305	-2.186222
H	4.867610	-0.690297	2.497734
H	0.085176	0.628791	-0.695803
H	5.512385	-3.046710	-0.993013
H	6.056279	-2.488445	1.362208
H	-1.443134	-2.464815	-1.046777
H	-0.757060	3.056461	-0.766395
H	-0.414624	2.667776	0.933298
H	-1.162014	4.220883	0.509950

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	1.790556
S1	N12	1.674135
S1	O9	1.443671
S1	O8	1.440192
F2	C21	1.336837
F3	C21	1.327492
F4	C21	1.337850
F5	C28	1.334386
F6	C28	1.323969
F7	C28	1.326383
O10	C24	1.200890
O11	C29	1.426249
O11	C27	1.303544
N12	C24	1.365031
N12	H32	1.022490
N13	C24	1.400791
N13	C25	1.360511
N13	H35	1.010636
N14	C25	1.328338
N14	C26	1.317436
N15	C25	1.327785
N15	C27	1.324487
N16	C27	1.328294
N16	C26	1.312096
C17	C18	1.402299
C17	C19	1.386574
C18	C21	1.510987
C18	C20	1.388132
C19	C22	1.385333
C19	H30	1.079431
C20	C23	1.386416
C20	H31	1.079699
C22	C23	1.379962
C22	H33	1.081012
C23	H34	1.081340
C26	C28	1.519505
C29	H36	1.090195
C29	H37	1.089442
C29	H38	1.085392

Total SCF energy

	Value	Units
Total Energy	-2072.98823901	Eh
Nuclear Repulsion	3249.03794566	Eh
Electronic Energy	-5322.02618467	Eh
One Electron Energy	-9318.42711924	Eh
Two Electron Energy	3996.40093457	Eh
Potential Energy	-4139.22697252	Eh
Kinetic Energy	2066.23873351	Eh
Virial Ratio	2.00326657
Dispersion correction	-0.020678704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.57508	-23.18665	1.38843
y	-0.86640	0.32498	-0.54143
z	-6.50641	7.34473	0.83832
μ [Debye]			4.34616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98823901	Eh
Final Single Point Energy	-2073.00891771
Nuclear Repulsion	3249.03794566	Eh
Dispersion correction	-0.020678704	Eh

Report data

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