orthosulfamuron_CONF387_water

Title:	orthosulfamuron_CONF387_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425845
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
orthosulfamuron_CONF387_water
S	1.206632	-1.364539	2.425516
O	2.149442	-0.934538	3.428471
O	0.450903	-2.580439	2.629448
O	3.990328	-0.016847	-0.312135
O	1.428887	1.536793	1.831907
O	-3.710797	-1.775406	0.435651
O	-3.535401	1.725206	-2.604436
N	2.037577	-1.437586	1.003018
N	3.061821	1.838246	-1.178504
N	0.021889	-0.218158	2.170017
N	-0.638172	1.630637	0.921662
N	-2.202629	-0.077771	0.726790
N	-2.107062	1.702878	-0.819349
C	1.372264	-1.256195	-0.229064
C	1.794700	-0.259762	-1.125818
C	3.019250	0.545281	-0.830156
C	0.279681	-2.054911	-0.547803
C	1.126104	-0.128102	-2.340486
C	-0.402832	-1.867700	-1.738977
C	0.023313	-0.908987	-2.643776
C	4.306844	2.557901	-0.974995
C	1.906499	2.688009	-1.395581
C	0.348687	1.016579	1.654004
C	-1.699346	1.045476	0.247416
C	-3.184902	-0.634875	0.023665
C	-3.092440	1.139281	-1.505697
C	-3.685860	-0.059767	-1.131008
C	-3.210367	-2.384336	1.623451
C	-2.903758	2.922318	-3.054089
H	2.962513	-1.014430	1.049818
H	-0.029458	-2.845247	0.121738
H	1.471825	0.594202	-3.067935
H	-1.254931	-2.493578	-1.966893
H	-0.487828	-0.777385	-3.587080
H	-0.911742	-0.576350	1.921996
H	4.282391	3.467813	-1.570519
H	5.160199	1.967826	-1.297928
H	4.447294	2.837388	0.071087
H	1.955116	3.169617	-2.371919
H	0.977515	2.132708	-1.341589
H	1.880863	3.468813	-0.633954
H	-4.481644	-0.513995	-1.702633
H	-3.315667	-1.731858	2.489684
H	-2.167983	-2.685474	1.514466
H	-3.814011	-3.274546	1.774254
H	-3.015110	3.732751	-2.334823
H	-3.410841	3.191409	-3.976230
H	-1.845285	2.765213	-3.259638
H	-0.370143	2.538738	0.565026

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	N10	1.668258
S1	N8	1.649032
S1	O3	1.446073
S1	O2	1.442120
O4	C16	1.235850
O5	C23	1.212066
O6	C28	1.425516
O6	C25	1.321782
O7	C29	1.426267
O7	C26	1.321647
N8	C14	1.411938
N8	H30	1.018213
N9	C21	1.452378
N9	C22	1.450513
N9	C16	1.339745
N10	C23	1.377549
N10	H35	1.030283
N11	C24	1.386763
N11	C23	1.373784
N11	H49	1.011769
N12	C25	1.330267
N12	C24	1.320900
N13	C26	1.326531
N13	C24	1.317724
C14	C15	1.405524
C14	C17	1.390424
C15	C16	1.495003
C15	C18	1.392757
C17	C19	1.385557
C17	H31	1.080964
C18	C20	1.384888
C18	H32	1.081863
C19	C20	1.385421
C19	H33	1.081546
C20	H34	1.080929
C21	H38	1.091846
C21	H36	1.087744
C21	H37	1.086595
C22	H41	1.091049
C22	H39	1.089746
C22	H40	1.083645
C25	C27	1.383827
C26	C27	1.389336
C27	H42	1.079977
C28	H44	1.090471
C28	H43	1.089576
C28	H45	1.086095
C29	H48	1.089632
C29	H46	1.089286
C29	H47	1.086226

Solvation input


CPCM Dielectric	-0.05618377Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1800.01683503	Eh
Nuclear Repulsion	3383.17836120	Eh
Electronic Energy	-5183.19519623	Eh
One Electron Energy	-9194.37226937	Eh
Two Electron Energy	4011.17707314	Eh
Potential Energy	-3593.39463462	Eh
Kinetic Energy	1793.37779959	Eh
Virial Ratio	2.00370197
Dispersion correction	-0.036062037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.02043	-1.47512	-3.49555
y	12.49252	-9.96305	2.52947
z	-17.30360	13.14392	-4.15968
μ [Debye]			15.23384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.01683503	Eh
Final Single Point Energy	-1800.05289706
CPCM Dielectric	-0.05618377	Eh
Nuclear Repulsion	3383.1783612	Eh
Dispersion correction	-0.036062037	Eh

Report data

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