triasulfuron_CONF27_gas

Title:	triasulfuron_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428827
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triasulfuron_CONF27_gas
Cl	0.449201	-3.730465	2.386168
S	-1.511586	2.230968	0.356797
O	-1.444590	-0.663269	0.832403
O	-1.917978	3.508394	-0.171358
O	-1.141384	2.088927	1.748174
O	-1.012816	1.610295	-2.562312
O	3.501384	0.189531	1.621254
N	-0.148520	1.680258	-0.454831
N	0.993256	0.641915	-2.199996
N	2.875350	-0.639549	-2.198199
N	2.201192	0.445475	-0.223307
N	4.140235	-0.883876	-0.225296
C	-2.751287	1.045223	-0.079533
C	-2.601333	-0.304888	0.257848
C	-3.888835	1.491948	-0.729670
C	-3.629514	-1.189344	-0.047194
C	-4.909076	0.604900	-1.030633
C	-4.773709	-0.727278	-0.681630
C	-1.251613	-2.002314	1.230674
C	-0.137107	1.354133	-1.780677
C	0.116257	-2.057435	1.875700
C	2.055014	0.138781	-1.508104
C	3.896705	-1.132082	-1.504534
C	3.267644	-0.082072	0.360087
C	4.855692	-2.015166	-2.226043
C	2.650717	1.110074	2.294286
H	-3.968908	2.534053	-1.003514
H	-3.552953	-2.239263	0.198822
H	0.627077	1.359056	0.127115
H	-5.797076	0.953597	-1.538037
H	-5.564214	-1.429664	-0.910211
H	-2.016979	-2.315289	1.948200
H	-1.287732	-2.680884	0.371644
H	0.968190	0.382529	-3.175822
H	0.162355	-1.414886	2.753168
H	0.891079	-1.756934	1.173473
H	5.663582	-1.408928	-2.640869
H	5.302762	-2.734526	-1.544568
H	4.368837	-2.527314	-3.052048
H	1.620087	0.756670	2.350119
H	3.053201	1.198354	3.298955
H	2.658609	2.089561	1.814870

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.780578
S2	C13	1.770094
S2	N8	1.679277
S2	O5	1.446774
S2	O4	1.440805
O3	C19	1.410284
O3	C14	1.340375
O6	C20	1.201432
O7	C26	1.422676
O7	C24	1.311085
N8	C20	1.365414
N8	H29	1.021461
N9	C20	1.400287
N9	C22	1.363521
N9	H34	1.010023
N10	C23	1.329258
N10	C22	1.324757
N11	C22	1.328959
N11	C24	1.325132
N12	C23	1.325656
N12	C24	1.321733
C13	C14	1.399683
C13	C15	1.384289
C14	C16	1.390133
C15	C17	1.385036
C15	H27	1.080456
C16	C18	1.387514
C16	H28	1.081071
C17	C18	1.383772
C17	H30	1.080552
C18	H31	1.081893
C19	C21	1.513329
C19	H33	1.095306
C19	H32	1.094798
C21	H35	1.088551
C21	H36	1.088013
C23	C25	1.489989
C25	H37	1.091921
C25	H38	1.087087
C25	H39	1.087018
C26	H40	1.090967
C26	H42	1.090549
C26	H41	1.085885

Total SCF energy

	Value	Units
Total Energy	-2051.57251332	Eh
Nuclear Repulsion	2880.12656971	Eh
Electronic Energy	-4931.69908303	Eh
One Electron Energy	-8542.14042703	Eh
Two Electron Energy	3610.44134400	Eh
Potential Energy	-4096.84597016	Eh
Kinetic Energy	2045.27345684	Eh
Virial Ratio	2.00307981
Dispersion correction	-0.024560901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.60544	-2.43103	0.17440
y	-3.95251	2.42779	-1.52472
z	-3.14756	2.85659	-0.29097
μ [Debye]			3.97030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.57251332	Eh
Final Single Point Energy	-2051.59707422
Nuclear Repulsion	2880.12656971	Eh
Dispersion correction	-0.024560901	Eh

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