orthosulfamuron_CONF441_water

Title:	orthosulfamuron_CONF441_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425820
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_CONF441_water
S	1.504620	1.025270	1.992512
O	1.872416	2.418451	2.099811
O	1.251434	0.263080	3.195924
O	4.276983	0.917089	-1.075555
O	0.831856	1.825434	-0.777864
O	-5.632605	-0.235281	-1.259282
O	-3.503640	-0.951117	2.801550
N	2.678447	0.319112	1.090746
N	3.044761	0.590843	-2.930523
N	0.103026	0.828486	1.128245
N	-1.280933	1.025551	-0.720306
N	-3.449170	0.393155	-0.999911
N	-2.374460	0.019434	1.066664
C	2.453617	-0.859830	0.351351
C	2.775203	-0.898569	-1.013951
C	3.401531	0.284511	-1.677472
C	1.925210	-1.986861	0.970808
C	2.612859	-2.095155	-1.707488
C	1.731806	-3.153304	0.249118
C	2.089332	-3.217458	-1.088710
C	3.761603	1.654793	-3.609916
C	1.786144	0.214055	-3.547468
C	-0.051149	1.269621	-0.157970
C	-2.414869	0.450456	-0.182545
C	-4.554196	-0.143957	-0.500367
C	-3.490897	-0.513100	1.554536
C	-4.645601	-0.623463	0.801117
C	-5.577756	0.232622	-2.605336
C	-2.315997	-0.844693	3.584169
H	3.285819	0.993849	0.628948
H	1.686790	-1.970996	2.024838
H	2.902473	-2.154856	-2.748200
H	1.321247	-4.021445	0.746355
H	1.968088	-4.135217	-1.647090
H	-0.710203	0.381143	1.578198
H	3.605405	1.550044	-4.681965
H	4.830106	1.594360	-3.418943
H	3.405214	2.641884	-3.306134
H	1.142953	-0.326855	-2.862395
H	1.254332	1.115554	-3.853307
H	1.947036	-0.400715	-4.433253
H	-5.553341	-1.055095	1.196183
H	-5.355275	1.297882	-2.653652
H	-6.567779	0.055892	-3.015997
H	-4.843236	-0.317320	-3.192561
H	-2.007100	0.193250	3.709169
H	-1.500137	-1.429268	3.158046
H	-2.567945	-1.254706	4.557944
H	-1.376941	1.354739	-1.671723

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	1.658357
S1	N8	1.640034
S1	O3	1.446802
S1	O2	1.444901
O4	C16	1.236477
O5	C23	1.213629
O6	C28	1.426115
O6	C25	1.321839
O7	C29	1.426294
O7	C26	1.321766
N8	C14	1.409666
N8	H30	1.018542
N9	C21	1.451698
N9	C22	1.451450
N9	C16	1.338380
N10	C23	1.368473
N10	H35	1.031462
N11	C24	1.380483
N11	C23	1.374104
N11	H49	1.011324
N12	C25	1.326317
N12	C24	1.319526
N13	C26	1.329678
N13	C24	1.322095
C14	C15	1.403199
C14	C17	1.390374
C15	C16	1.494063
C15	C18	1.392540
C17	C19	1.385219
C17	H31	1.080775
C18	C20	1.384388
C18	H32	1.081907
C19	C20	1.386263
C19	H33	1.081421
C20	H34	1.081097
C21	H38	1.092541
C21	H36	1.088421
C21	H37	1.087116
C22	H40	1.090441
C22	H41	1.090158
C22	H39	1.084252
C25	C27	1.390015
C26	C27	1.383171
C27	H42	1.079989
C28	H45	1.089398
C28	H43	1.089317
C28	H44	1.086288
C29	H47	1.090384
C29	H46	1.090123
C29	H48	1.086198

Solvation input


CPCM Dielectric	-0.05543278Eh
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	-1800.02249417	Eh
Nuclear Repulsion	3215.95928161	Eh
Electronic Energy	-5015.98177578	Eh
One Electron Energy	-8860.83290719	Eh
Two Electron Energy	3844.85113140	Eh
Potential Energy	-3593.39251642	Eh
Kinetic Energy	1793.37002224	Eh
Virial Ratio	2.00370948
Dispersion correction	-0.028979549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.29403	-0.34040	-3.63443
y	-6.19983	3.66456	-2.53526
z	-18.71014	15.29477	-3.41537
μ [Debye]			14.22076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.02249417	Eh
Final Single Point Energy	-1800.05147372
CPCM Dielectric	-0.05543278	Eh
Nuclear Repulsion	3215.95928161	Eh
Dispersion correction	-0.028979549	Eh

Report data

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