triflusulfuron_CONF762_gas

Title:	triflusulfuron_CONF762_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428635
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19F3N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
triflusulfuron_CONF762_gas
S	2.684084	-1.075529	-1.483384
F	-7.401089	1.730674	0.246132
F	-7.159555	-0.364707	0.705993
F	-5.928981	0.545083	-0.800961
O	2.881519	0.299055	-1.904697
O	2.790627	-2.144399	-2.441575
O	4.245957	1.978189	0.294488
O	2.193700	1.263291	0.828932
O	1.163050	-3.126467	0.117014
O	-4.517973	0.126856	1.572675
N	1.147424	-1.053283	-0.825045
N	-0.651796	-1.829403	0.426066
N	-1.573615	2.404530	-1.111373
N	-1.075677	0.308014	-0.366692
N	-2.609256	-0.842189	1.006799
N	-3.117360	1.323660	0.225304
C	3.754438	-1.380496	-0.086110
C	4.367673	-2.621961	0.130711
C	4.013705	-0.285920	0.745627
C	5.221220	-2.717187	1.230820
C	4.886010	-0.421863	1.812567
C	4.210580	-3.846790	-0.723456
C	5.480323	-1.646026	2.060670
C	3.352591	1.051804	0.599602
C	0.613038	-2.076008	-0.097620
C	-1.466272	-0.735219	0.343833
C	-1.935294	1.332507	-0.401888
C	-3.378045	0.224491	0.894305
C	-0.264199	2.442950	-1.735331
C	-2.417158	3.570484	-1.230846
C	3.761080	3.302365	0.119320
C	-5.489353	1.134798	1.447935
C	-6.501645	0.748900	0.385289
H	5.698904	-3.668014	1.427740
H	5.096126	0.424741	2.452080
H	3.170273	-4.134154	-0.840702
H	4.741099	-4.676393	-0.259136
H	4.626642	-3.700403	-1.718170
H	6.154074	-1.761209	2.899109
H	-1.022633	-2.589897	0.977061
H	0.535238	2.331302	-1.002782
H	-0.147411	3.405803	-2.226994
H	-0.150181	1.663748	-2.489510
H	-3.408265	3.356814	-0.847053
H	-2.507068	3.858439	-2.278774
H	-2.002608	4.415379	-0.676080
H	4.628790	3.907004	-0.128565
H	3.042015	3.349703	-0.698764
H	3.294107	3.686321	1.026678
H	-5.997978	1.207909	2.409793
H	-5.054004	2.103561	1.203149
H	0.624814	-0.170674	-0.865258

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	1.786347
S1	N11	1.671894
S1	O5	1.451195
S1	O6	1.439432
F2	C33	1.338747
F3	C33	1.332598
F4	C33	1.332920
O7	C31	1.420997
O7	C24	1.322644
O8	C24	1.200145
O9	C25	1.205008
O10	C32	1.405378
O10	C28	1.330096
N11	C25	1.364068
N11	H52	1.026517
N12	C25	1.390995
N12	C26	1.366518
N12	H40	1.009686
N13	C29	1.450989
N13	C30	1.444052
N13	C27	1.335445
N14	C27	1.337821
N14	C26	1.321267
N15	C26	1.325662
N15	C28	1.319658
N16	C27	1.338181
N16	C28	1.312894
C17	C18	1.401536
C17	C19	1.398965
C18	C22	1.501494
C18	C20	1.395654
C19	C24	1.499300
C19	C21	1.384831
C20	C23	1.379555
C20	H34	1.082142
C21	C23	1.383235
C21	H35	1.081602
C22	H37	1.088708
C22	H38	1.088114
C22	H36	1.085617
C23	H39	1.081752
C29	H43	1.090386
C29	H41	1.090043
C29	H42	1.087409
C30	H46	1.092458
C30	H45	1.090484
C30	H44	1.084087
C31	H49	1.090314
C31	H48	1.090210
C31	H47	1.086258
C32	C33	1.517521
C32	H50	1.090512
C32	H51	1.089932

Total SCF energy

	Value	Units
Total Energy	-2137.11767680	Eh
Nuclear Repulsion	3907.21358150	Eh
Electronic Energy	-6044.33125830	Eh
One Electron Energy	-10708.97397042	Eh
Two Electron Energy	4664.64271212	Eh
Potential Energy	-4266.75886374	Eh
Kinetic Energy	2129.64118694	Eh
Virial Ratio	2.00351068
Dispersion correction	-0.030714511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.01992	-39.47185	0.54808
y	11.34962	-9.11034	2.23928
z	-1.23129	2.35487	1.12358
μ [Debye]			6.51870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.1176768	Eh
Final Single Point Energy	-2137.14839131
Nuclear Repulsion	3907.2135815	Eh
Dispersion correction	-0.030714511	Eh

Report data

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