orthosulfamuron_CONF413_water

Title:	orthosulfamuron_CONF413_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425838
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_CONF413_water
S	1.500155	0.193295	2.030125
O	1.361970	1.448467	2.733509
O	1.736512	-1.039402	2.740789
O	2.458046	1.432795	-1.649586
O	0.445089	-1.941989	0.241765
O	-5.892058	0.210261	-0.912482
O	-3.203349	2.956094	1.689468
N	2.698892	0.401452	0.935896
N	1.490335	-0.206163	-2.852487
N	0.060854	0.084386	1.191940
N	-1.565425	-0.970248	-0.084095
N	-3.721284	-0.383851	-0.509120
N	-2.359987	1.020722	0.811464
C	3.315078	-0.657040	0.223962
C	3.164997	-0.762349	-1.163755
C	2.329415	0.230524	-1.905270
C	4.137228	-1.543771	0.904684
C	3.892562	-1.732360	-1.846713
C	4.821742	-2.529951	0.212939
C	4.713924	-2.616610	-1.166759
C	0.764490	0.764764	-3.650856
C	1.061105	-1.580937	-3.031281
C	-0.296683	-1.004417	0.447086
C	-2.588860	-0.061302	0.087562
C	-4.724274	0.468366	-0.348770
C	-3.376847	1.863547	0.965954
C	-4.616952	1.637109	0.395903
C	-6.045982	-0.983621	-1.676879
C	-1.933204	3.189884	2.295184
H	2.579527	1.250343	0.384825
H	4.267756	-1.446267	1.972827
H	3.822980	-1.798738	-2.924488
H	5.462638	-3.212989	0.753681
H	5.271863	-3.363456	-1.714477
H	-0.643797	0.823987	1.324190
H	1.361305	1.653125	-3.832366
H	-0.168930	1.062895	-3.169902
H	0.523837	0.316941	-4.612600
H	1.420998	-2.224889	-2.238206
H	-0.028828	-1.619862	-3.018870
H	1.399454	-1.977757	-3.988779
H	-5.444098	2.319784	0.522406
H	-5.879714	-1.874104	-1.071775
H	-5.377449	-1.000882	-2.536812
H	-7.074888	-0.976245	-2.025250
H	-1.144940	3.295397	1.549702
H	-1.674579	2.402691	3.003633
H	-2.033576	4.127392	2.834479
H	-1.801524	-1.781952	-0.639668

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	1.669132
S1	N8	1.636349
S1	O2	1.445441
S1	O3	1.442376
O4	C16	1.235870
O5	C23	1.213023
O6	C28	1.425956
O6	C25	1.322161
O7	C29	1.426470
O7	C26	1.321829
N8	C14	1.416665
N8	H30	1.019089
N9	C21	1.451531
N9	C22	1.451278
N9	C16	1.338645
N10	C23	1.366796
N10	H35	1.030064
N11	C24	1.379517
N11	C23	1.375873
N11	H49	1.011567
N12	C25	1.325886
N12	C24	1.320019
N13	C26	1.329746
N13	C24	1.321814
C14	C15	1.399776
C14	C17	1.387662
C15	C16	1.494603
C15	C18	1.391655
C17	C19	1.385504
C17	H31	1.080497
C18	C20	1.385233
C18	H32	1.082057
C19	C20	1.386615
C19	H33	1.081522
C20	H34	1.081235
C21	H37	1.091546
C21	H38	1.087847
C21	H36	1.085504
C22	H40	1.090698
C22	H41	1.090297
C22	H39	1.083127
C25	C27	1.389970
C26	C27	1.383507
C27	H42	1.079916
C28	H43	1.089383
C28	H44	1.089366
C28	H45	1.086308
C29	H47	1.090165
C29	H46	1.090063
C29	H48	1.086202

Solvation input


CPCM Dielectric	-0.05395962Eh
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	-1800.02052065	Eh
Nuclear Repulsion	3204.82667303	Eh
Electronic Energy	-5004.84719368	Eh
One Electron Energy	-8839.07808527	Eh
Two Electron Energy	3834.23089159	Eh
Potential Energy	-3593.39892692	Eh
Kinetic Energy	1793.37840627	Eh
Virial Ratio	2.00370369
Dispersion correction	-0.028849480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.00765	2.55684	-2.45081
y	-3.13958	2.19103	-0.94855
z	-18.42575	15.09940	-3.32635
μ [Debye]			10.77520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.02052065	Eh
Final Single Point Energy	-1800.04937013
CPCM Dielectric	-0.05395962	Eh
Nuclear Repulsion	3204.82667303	Eh
Dispersion correction	-0.028849480	Eh

Report data

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