triasulfuron_CONF30_water

Title:	triasulfuron_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428787
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_CONF30_water
Cl	-0.014497	-1.250735	2.171566
S	-1.643312	1.302532	-1.513545
O	-1.567661	-1.403021	-0.448280
O	-1.522694	0.439441	-2.673837
O	-2.001918	2.692929	-1.714233
O	-0.648691	2.576292	0.956776
O	3.156034	-1.430294	-2.017393
N	-0.137805	1.231162	-0.798862
N	1.407833	1.656835	0.892851
N	3.406138	0.650623	1.338448
N	2.246804	0.129123	-0.636581
N	4.295815	-0.922032	-0.172600
C	-2.736705	0.612268	-0.318287
C	-2.567017	-0.711351	0.115513
C	-3.760753	1.411803	0.175139
C	-3.453776	-1.204160	1.070035
C	-4.639784	0.903351	1.111444
C	-4.474355	-0.402199	1.551930
C	-1.106841	-2.636672	0.085070
C	0.142429	1.861484	0.378807
C	0.175268	-2.452449	0.852272
C	2.381694	0.775014	0.512962
C	4.342045	-0.211686	0.946238
C	3.221138	-0.717074	-0.919167
C	5.524006	-0.372154	1.830084
C	1.993777	-1.319140	-2.844383
H	-3.870493	2.430194	-0.168958
H	-3.370510	-2.212343	1.448000
H	0.555196	0.578443	-1.185035
H	-5.439345	1.519962	1.496216
H	-5.151663	-0.813298	2.288359
H	-1.856628	-3.137935	0.692855
H	-0.895112	-3.286074	-0.765267
H	1.567839	2.115565	1.781251
H	0.979694	-2.101749	0.212804
H	0.470639	-3.399551	1.298170
H	6.146338	0.522997	1.772835
H	5.214728	-0.480065	2.868677
H	6.126220	-1.228589	1.541009
H	1.092812	-1.609506	-2.303098
H	1.878218	-0.309928	-3.237465
H	2.154920	-2.008830	-3.667600

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	1.794621
S2	C13	1.760856
S2	N8	1.668058
S2	O4	1.451121
S2	O5	1.449854
O3	C19	1.420814
O3	C14	1.339770
O6	C20	1.212794
O7	C26	1.430772
O7	C24	1.311115
N8	C20	1.364823
N8	H29	1.027337
N9	C20	1.381076
N9	C22	1.367600
N9	H34	1.012566
N10	C23	1.331663
N10	C22	1.321509
N11	C22	1.325451
N11	C24	1.321072
N12	C23	1.326095
N12	C24	1.324500
C13	C14	1.403191
C13	C15	1.389748
C14	C16	1.392952
C15	C17	1.381262
C15	H27	1.080540
C16	C18	1.384538
C16	H28	1.079918
C17	C18	1.387752
C17	H30	1.080535
C18	H31	1.081701
C19	C21	1.505437
C19	H33	1.090699
C19	H32	1.087588
C21	H36	1.087691
C21	H35	1.085823
C23	C25	1.484576
C25	H37	1.091728
C25	H38	1.089024
C25	H39	1.086143
C26	H40	1.090431
C26	H41	1.089209
C26	H42	1.085968

Solvation input


CPCM Dielectric	-0.06286849Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2051.60799527	Eh
Nuclear Repulsion	2980.33942353	Eh
Electronic Energy	-5031.94741880	Eh
One Electron Energy	-8743.78098410	Eh
Two Electron Energy	3711.83356530	Eh
Potential Energy	-4096.82650701	Eh
Kinetic Energy	2045.21851175	Eh
Virial Ratio	2.00312411
Dispersion correction	-0.027646258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.05044	-4.17609	0.87435
y	-11.39657	7.73367	-3.66291
z	0.81241	0.61519	1.42760
μ [Debye]			10.23667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.60799527	Eh
Final Single Point Energy	-2051.63564153
CPCM Dielectric	-0.06286849	Eh
Nuclear Repulsion	2980.33942353	Eh
Dispersion correction	-0.027646258	Eh

Report data

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