orthosulfamuron_CONF411_water

Title:	orthosulfamuron_CONF411_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425840
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_CONF411_water
S	1.531158	0.206788	2.038729
O	1.395080	1.454791	2.754814
O	1.817601	-1.025218	2.730361
O	2.312172	1.387090	-1.702434
O	0.450454	-1.949390	0.294878
O	-5.852856	0.250451	-0.946447
O	-3.174165	2.990388	1.673018
N	2.685417	0.439325	0.899895
N	1.364165	-0.318943	-2.830447
N	0.066356	0.074860	1.250213
N	-1.556599	-0.973785	-0.034802
N	-3.697631	-0.366041	-0.498075
N	-2.340998	1.034369	0.831753
C	3.312914	-0.614591	0.190081
C	3.114347	-0.767022	-1.187518
C	2.219375	0.175318	-1.926311
C	4.191504	-1.452131	0.863376
C	3.848739	-1.733207	-1.868818
C	4.881125	-2.437449	0.175390
C	4.723272	-2.570249	-1.195537
C	0.579726	0.590530	-3.644077
C	0.991359	-1.714608	-2.967148
C	-0.290534	-1.011645	0.501803
C	-2.571524	-0.051433	0.114177
C	-4.692324	0.500237	-0.364240
C	-3.349340	1.892006	0.958868
C	-4.582195	1.675844	0.369105
C	-6.005692	-0.949266	-1.701983
C	-1.910203	3.217334	2.293922
H	2.515258	1.270960	0.335893
H	4.359958	-1.316980	1.922125
H	3.742300	-1.834294	-2.940785
H	5.564254	-3.082616	0.710744
H	5.283560	-3.316035	-1.742259
H	-0.632183	0.821690	1.372719
H	1.085065	1.541298	-3.774650
H	-0.401857	0.774284	-3.204060
H	0.433234	0.145528	-4.626466
H	-0.095878	-1.797562	-2.936065
H	1.329751	-2.120674	-3.920992
H	1.389803	-2.323353	-2.164907
H	-5.401967	2.371035	0.473130
H	-7.028898	-0.936165	-2.066566
H	-5.856632	-1.835398	-1.086208
H	-5.323781	-0.980416	-2.550919
H	-1.667942	2.433943	3.012107
H	-2.009037	4.160099	2.824161
H	-1.111182	3.309766	1.558247
H	-1.794768	-1.787000	-0.587000

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	1.668774
S1	N8	1.638087
S1	O2	1.445270
S1	O3	1.441611
O4	C16	1.235768
O5	C23	1.212950
O6	C28	1.426013
O6	C25	1.322192
O7	C29	1.426403
O7	C26	1.321794
N8	C14	1.417155
N8	H30	1.019151
N9	C22	1.451052
N9	C21	1.450682
N9	C16	1.339082
N10	C23	1.366741
N10	H35	1.029912
N11	C24	1.379493
N11	C23	1.375609
N11	H49	1.011418
N12	C25	1.325807
N12	C24	1.319829
N13	C26	1.329832
N13	C24	1.321750
C14	C15	1.400158
C14	C17	1.388063
C15	C16	1.494923
C15	C18	1.391767
C17	C19	1.385552
C17	H31	1.080552
C18	C20	1.385191
C18	H32	1.081971
C19	C20	1.386360
C19	H33	1.081439
C20	H34	1.081214
C21	H37	1.091277
C21	H38	1.088382
C21	H36	1.084609
C22	H39	1.090840
C22	H40	1.090512
C22	H41	1.083014
C25	C27	1.389955
C26	C27	1.383647
C27	H42	1.079879
C28	H45	1.089342
C28	H44	1.089324
C28	H43	1.086298
C29	H48	1.090044
C29	H46	1.090037
C29	H47	1.086153

Solvation input


CPCM Dielectric	-0.05389513Eh
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	-1800.02019587	Eh
Nuclear Repulsion	3210.35406107	Eh
Electronic Energy	-5010.37425695	Eh
One Electron Energy	-8850.13482800	Eh
Two Electron Energy	3839.76057105	Eh
Potential Energy	-3593.40068968	Eh
Kinetic Energy	1793.38049381	Eh
Virial Ratio	2.00370234
Dispersion correction	-0.029018434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.35717	2.89260	-2.46457
y	-3.61610	2.63856	-0.97754
z	-18.38570	15.10927	-3.27643
μ [Debye]			10.71323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.02019587	Eh
Final Single Point Energy	-1800.04921431
CPCM Dielectric	-0.05389513	Eh
Nuclear Repulsion	3210.35406107	Eh
Dispersion correction	-0.029018434	Eh

Report data

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