triflusulfuron_CONF791_gas

Title:	triflusulfuron_CONF791_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428620
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_CONF791_gas
S	2.853168	-1.291062	-1.501348
F	-7.248399	0.258106	1.346112
F	-7.252664	2.399171	1.612143
F	-6.083752	1.148004	2.923310
O	3.093865	0.031257	-2.047707
O	3.052925	-2.460191	-2.316093
O	4.212268	1.975832	0.134516
O	2.127536	1.251907	0.500434
O	1.129300	-3.215804	0.064478
O	-4.532183	0.311570	0.824816
N	1.257759	-1.211185	-1.011414
N	-0.677382	-1.869697	0.094511
N	-1.340405	2.266225	-1.808585
N	-0.967845	0.219359	-0.872774
N	-2.639460	-0.786914	0.451499
N	-3.002375	1.346009	-0.493727
C	3.785256	-1.430810	0.016375
C	4.382801	-2.634541	0.415205
C	3.969822	-0.251384	0.746849
C	5.141785	-2.601564	1.586517
C	4.753608	-0.262010	1.888590
C	4.305543	-3.946461	-0.312115
C	5.329406	-1.445428	2.314598
C	3.308235	1.052334	0.416591
C	0.629264	-2.174231	-0.276992
C	-1.447100	-0.761244	-0.126579
C	-1.783162	1.265540	-1.043044
C	-3.348596	0.304648	0.230167
C	-0.004989	2.204425	-2.372253
C	-2.124082	3.452995	-2.057965
C	3.725338	3.272084	-0.184845
C	-5.320707	1.471805	0.711303
C	-6.485688	1.302654	1.663087
H	5.604513	-3.520174	1.922810
H	4.907744	0.650462	2.448242
H	3.281344	-4.256327	-0.494506
H	4.791306	-4.714632	0.287067
H	4.813553	-3.904017	-1.273367
H	5.932760	-1.462509	3.212192
H	-1.115873	-2.578114	0.664953
H	0.126036	1.329879	-3.009201
H	0.758612	2.179493	-1.594921
H	0.150959	3.091004	-2.982286
H	-3.111099	3.348158	-1.622127
H	-2.232325	3.614947	-3.131491
H	-1.644347	4.333144	-1.625100
H	3.110149	3.247476	-1.084293
H	3.144053	3.699956	0.632038
H	4.604042	3.883985	-0.367121
H	-4.762765	2.371207	0.982623
H	-5.697793	1.606884	-0.306188
H	0.761085	-0.325979	-1.162306

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	1.786561
S1	N11	1.670852
S1	O5	1.450852
S1	O6	1.438949
F2	C33	1.331646
F3	C33	1.339103
F4	C33	1.331777
O7	C31	1.421042
O7	C24	1.322759
O8	C24	1.200379
O9	C25	1.204787
O10	C32	1.407409
O10	C28	1.324588
N11	C25	1.364492
N11	H52	1.026179
N12	C25	1.392149
N12	C26	1.367485
N12	H40	1.009719
N13	C29	1.450819
N13	C30	1.443871
N13	C27	1.335461
N14	C27	1.337247
N14	C26	1.322148
N15	C26	1.325351
N15	C28	1.320367
N16	C27	1.339666
N16	C28	1.314657
C17	C18	1.401818
C17	C19	1.399537
C18	C22	1.502031
C18	C20	1.396107
C19	C24	1.498816
C19	C21	1.384921
C20	C23	1.379113
C20	H34	1.082153
C21	C23	1.383295
C21	H35	1.081468
C22	H37	1.088610
C22	H38	1.088063
C22	H36	1.085480
C23	H39	1.081667
C29	H42	1.089933
C29	H41	1.089817
C29	H43	1.087420
C30	H46	1.091870
C30	H45	1.091056
C30	H44	1.084042
C31	H48	1.090075
C31	H47	1.089986
C31	H49	1.086171
C32	C33	1.513831
C32	H51	1.093494
C32	H50	1.092629

Total SCF energy

	Value	Units
Total Energy	-2137.11889623	Eh
Nuclear Repulsion	3868.72952732	Eh
Electronic Energy	-6005.84842354	Eh
One Electron Energy	-10631.72678186	Eh
Two Electron Energy	4625.87835831	Eh
Potential Energy	-4266.74598955	Eh
Kinetic Energy	2129.62709333	Eh
Virial Ratio	2.00351789
Dispersion correction	-0.030126217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.29980	-40.57595	0.72385
y	8.44352	-6.17725	2.26628
z	-13.50797	13.59879	0.09082
μ [Debye]			6.05151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11889623	Eh
Final Single Point Energy	-2137.14902244
Nuclear Repulsion	3868.72952732	Eh
Dispersion correction	-0.030126217	Eh

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