triflusulfuron_CONF866_gas

Title:	triflusulfuron_CONF866_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428601
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_CONF866_gas
S	2.223721	-2.262604	-1.186549
F	-3.591142	3.644277	0.984011
F	-4.530439	3.658755	2.916030
F	-5.670595	4.194482	1.161522
O	2.158144	-1.387260	-2.341791
O	2.279875	-3.689949	-1.367070
O	1.950342	0.868426	-0.501411
O	3.704202	1.434739	-1.766270
O	1.286904	-2.811657	1.675010
O	-4.204490	1.042086	1.930996
N	0.833699	-1.859419	-0.345515
N	-0.570845	-1.547978	1.472139
N	-2.344923	0.539177	-2.228944
N	-1.418894	-0.495111	-0.413958
N	-2.417107	-0.247191	1.707637
N	-3.342036	0.840652	-0.170249
C	3.579521	-1.719828	-0.159809
C	4.348918	-2.633376	0.576076
C	3.929543	-0.364828	-0.230710
C	5.459814	-2.123729	1.249296
C	5.063830	0.084183	0.427174
C	4.109944	-4.112466	0.688617
C	5.821236	-0.794835	1.178605
C	3.187645	0.713943	-0.962891
C	0.586439	-2.139591	0.962488
C	-1.496789	-0.732835	0.886687
C	-2.376249	0.293831	-0.915007
C	-3.290059	0.541068	1.108111
C	-1.402015	-0.168292	-3.075414
C	-3.363813	1.339955	-2.870610
C	1.200319	1.932306	-1.072831
C	-5.173455	1.933556	1.435294
C	-4.725473	3.371030	1.629809
H	6.061807	-2.806571	1.834479
H	5.348533	1.124489	0.351308
H	3.091480	-4.349925	0.976478
H	4.777004	-4.522606	1.444678
H	4.318169	-4.623281	-0.249231
H	6.700008	-0.442946	1.702065
H	-0.713448	-1.708385	2.458897
H	-1.575007	-1.245461	-3.067219
H	-0.368569	0.008681	-2.781966
H	-1.522207	0.186263	-4.095723
H	-3.847524	1.985476	-2.145892
H	-4.125864	0.716569	-3.344836
H	-2.905127	1.963726	-3.636580
H	1.675407	2.896975	-0.893305
H	1.076384	1.801257	-2.148118
H	0.229947	1.911276	-0.585347
H	-5.397039	1.760140	0.382115
H	-6.078270	1.768260	2.021515
H	0.170442	-1.244052	-0.828883

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	1.785216
S1	N11	1.673935
S1	O5	1.450900
S1	O6	1.439811
F2	C33	1.333576
F3	C33	1.332362
F4	C33	1.338141
O7	C31	1.421582
O7	C24	1.329567
O8	C24	1.196577
O9	C25	1.204164
O10	C32	1.406887
O10	C28	1.328286
N11	C25	1.360333
N11	H52	1.025783
N12	C25	1.396086
N12	C26	1.365498
N12	H40	1.009830
N13	C29	1.451241
N13	C30	1.446070
N13	C27	1.337014
N14	C27	1.337912
N14	C26	1.324484
N15	C26	1.325441
N15	C28	1.320162
N16	C27	1.336571
N16	C28	1.314023
C17	C18	1.402879
C17	C19	1.401273
C18	C22	1.502492
C18	C20	1.395369
C19	C24	1.500083
C19	C21	1.386012
C20	C23	1.378979
C20	H34	1.082177
C21	C23	1.382384
C21	H35	1.081225
C22	H37	1.088491
C22	H38	1.088048
C22	H36	1.084675
C23	H39	1.081701
C29	H41	1.091002
C29	H42	1.088780
C29	H43	1.086824
C30	H45	1.092805
C30	H46	1.089125
C30	H44	1.084385
C31	H48	1.090310
C31	H47	1.090195
C31	H49	1.086142
C32	C33	1.518175
C32	H51	1.090719
C32	H50	1.090527

Total SCF energy

	Value	Units
Total Energy	-2137.11349866	Eh
Nuclear Repulsion	3958.49315123	Eh
Electronic Energy	-6095.60664989	Eh
One Electron Energy	-10810.52830113	Eh
Two Electron Energy	4714.92165124	Eh
Potential Energy	-4266.75582590	Eh
Kinetic Energy	2129.64232724	Eh
Virial Ratio	2.00350818
Dispersion correction	-0.032369751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.65760	-21.20028	-1.54269
y	-14.40895	15.17756	0.76861
z	-17.07145	16.99142	-0.08003
μ [Debye]			4.38565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11349866	Eh
Final Single Point Energy	-2137.14586841
Nuclear Repulsion	3958.49315123	Eh
Dispersion correction	-0.032369751	Eh

Report data

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