tritosulfuron_CONF10_gas

Title:	tritosulfuron_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426982
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_CONF10_gas
S	2.226521	0.340875	-1.516783
F	1.767418	1.134133	1.462220
F	3.372496	1.102393	2.872693
F	3.570343	2.271302	1.092422
F	-6.358013	-0.295413	-0.651614
F	-5.657657	-2.079124	0.331990
F	-6.051776	-0.301937	1.481726
O	2.429258	-0.177513	-2.845405
O	2.215988	1.762841	-1.267365
O	0.933704	-2.399824	-1.361630
O	-2.488596	2.675461	0.165340
N	0.732802	-0.166141	-0.951493
N	-1.082288	-1.606301	-0.729047
N	-3.259183	-1.192095	-0.207478
N	-1.720377	0.583569	-0.277340
N	-3.968016	1.011152	0.250601
C	3.389421	-0.485122	-0.434555
C	3.710702	-0.071849	0.866597
C	4.005129	-1.596493	-0.990174
C	4.666043	-0.795794	1.566299
C	3.101369	1.122345	1.563237
C	4.952496	-2.306885	-0.270946
C	5.286032	-1.901834	1.005167
C	0.271647	-1.447738	-1.049724
C	-2.038608	-0.698542	-0.396009
C	-4.154073	-0.281875	0.111212
C	-2.716863	1.398041	0.040653
C	-5.581067	-0.757133	0.325977
C	-1.166701	3.168617	-0.044814
H	3.743061	-1.912534	-1.988368
H	4.939027	-0.501813	2.568491
H	0.082762	0.565704	-0.654456
H	5.422669	-3.172617	-0.716014
H	6.026583	-2.443322	1.577607
H	-1.408127	-2.560764	-0.793837
H	-1.229537	4.240930	0.110656
H	-0.818676	2.971202	-1.058982
H	-0.459443	2.741464	0.665849

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	1.790482
S1	N12	1.675653
S1	O9	1.443713
S1	O8	1.440509
F2	C21	1.337822
F3	C21	1.337379
F4	C21	1.327293
F5	C28	1.331358
F6	C28	1.324221
F7	C28	1.328355
O10	C24	1.200863
O11	C29	1.426455
O11	C27	1.303631
N12	C24	1.365578
N12	H32	1.022927
N13	C24	1.400398
N13	C25	1.359959
N13	H35	1.010628
N14	C25	1.330016
N14	C26	1.315634
N15	C25	1.326334
N15	C27	1.325695
N16	C27	1.326328
N16	C26	1.313760
C17	C18	1.402502
C17	C19	1.386706
C18	C21	1.510858
C18	C20	1.387932
C19	C22	1.385442
C19	H30	1.079330
C20	C23	1.386571
C20	H31	1.079506
C22	C23	1.379774
C22	H33	1.081037
C23	H34	1.081348
C26	C28	1.519311
C29	H37	1.090243
C29	H38	1.089824
C29	H36	1.085345

Total SCF energy

	Value	Units
Total Energy	-2072.98809979	Eh
Nuclear Repulsion	3242.06257837	Eh
Electronic Energy	-5315.05067815	Eh
One Electron Energy	-9304.50412631	Eh
Two Electron Energy	3989.45344815	Eh
Potential Energy	-4139.22892593	Eh
Kinetic Energy	2066.24082615	Eh
Virial Ratio	2.00326548
Dispersion correction	-0.020558156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.92936	-22.57294	1.35642
y	-1.75621	1.19086	-0.56535
z	-6.36913	7.24626	0.87713
μ [Debye]			4.35002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98809979	Eh
Final Single Point Energy	-2073.00865794
Nuclear Repulsion	3242.06257837	Eh
Dispersion correction	-0.020558156	Eh

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