triasulfuron_CONF39_water

Title:	triasulfuron_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428783
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_CONF39_water
Cl	-0.371412	-3.563842	-0.725712
S	-1.742969	1.372798	-1.424804
O	-0.974944	-0.753892	0.440843
O	-1.675358	0.276048	-2.374410
O	-2.286068	2.643897	-1.862235
O	-0.594979	3.145155	0.642339
O	2.875930	-1.525677	-1.718873
N	-0.157191	1.589482	-0.953456
N	1.380706	2.059556	0.732629
N	3.209598	0.876039	1.407289
N	2.114421	0.296897	-0.589699
N	3.945425	-0.974890	0.152707
C	-2.604908	0.868634	0.031607
C	-2.144667	-0.211583	0.801549
C	-3.783146	1.530548	0.351555
C	-2.908351	-0.614184	1.894094
C	-4.530657	1.120033	1.440606
C	-4.087419	0.047727	2.199999
C	-0.327288	-1.709516	1.269540
C	0.151084	2.318121	0.162812
C	-0.754905	-3.122400	0.972086
C	2.261096	1.035044	0.500595
C	4.036359	-0.142773	1.181039
C	2.966853	-0.707909	-0.698910
C	5.149625	-0.344517	2.142698
C	1.853334	-1.308595	-2.694815
H	-4.119097	2.366823	-0.244914
H	-2.603961	-1.444308	2.515980
H	0.506573	0.853938	-1.232660
H	-5.448561	1.632335	1.691328
H	-4.664020	-0.286336	3.052331
H	0.739571	-1.592974	1.082080
H	-0.492071	-1.499066	2.329567
H	1.577167	2.613204	1.558151
H	-1.821940	-3.280712	1.115528
H	-0.210210	-3.803676	1.622978
H	5.532469	-1.360617	2.100489
H	5.967676	0.333594	1.888667
H	4.838952	-0.111057	3.158819
H	1.940649	-2.132936	-3.396513
H	0.860306	-1.321365	-2.248146
H	2.007380	-0.368102	-3.222892

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	1.795677
S2	C13	1.765858
S2	N8	1.668476
S2	O4	1.452303
S2	O5	1.449826
O3	C19	1.421061
O3	C14	1.338828
O6	C20	1.212659
O7	C26	1.430136
O7	C24	1.310472
N8	C20	1.368211
N8	H29	1.029351
N9	C20	1.379680
N9	C22	1.370602
N9	H34	1.013217
N10	C23	1.331428
N10	C22	1.321754
N11	C22	1.324808
N11	C24	1.322196
N12	C23	1.325954
N12	C24	1.324437
C13	C14	1.404102
C13	C15	1.388791
C14	C16	1.392464
C15	C17	1.383231
C15	H27	1.080738
C16	C18	1.386328
C16	H28	1.080972
C17	C18	1.386715
C17	H30	1.080677
C18	H31	1.081913
C19	C21	1.505847
C19	H33	1.093206
C19	H32	1.089455
C21	H36	1.088343
C21	H35	1.088210
C23	C25	1.484874
C25	H38	1.092508
C25	H39	1.087899
C25	H37	1.086651
C26	H42	1.089552
C26	H41	1.088936
C26	H40	1.086067

Solvation input


CPCM Dielectric	-0.06448316Eh
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	-2051.60843853	Eh
Nuclear Repulsion	2951.41365529	Eh
Electronic Energy	-5003.02209381	Eh
One Electron Energy	-8685.41079443	Eh
Two Electron Energy	3682.38870062	Eh
Potential Energy	-4096.79291876	Eh
Kinetic Energy	2045.18448024	Eh
Virial Ratio	2.00314102
Dispersion correction	-0.026609937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.46222	-4.37333	1.08889
y	-4.26344	2.14372	-2.11972
z	12.40899	-8.74132	3.66767
μ [Debye]			11.11748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.60843853	Eh
Final Single Point Energy	-2051.63504846
CPCM Dielectric	-0.06448316	Eh
Nuclear Repulsion	2951.41365529	Eh
Dispersion correction	-0.026609937	Eh

Report data

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