orthosulfamuron_CONF380_water

Title:	orthosulfamuron_CONF380_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425852
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_CONF380_water
S	1.815253	0.783257	1.855277
O	1.931539	2.166230	1.453772
O	2.096834	0.369942	3.208674
O	0.043923	-1.194527	-1.327469
O	0.401599	-1.774531	2.073604
O	-5.586482	-0.408289	-0.791414
O	-2.604365	3.130349	-0.416824
N	2.780386	-0.114085	0.881815
N	1.641088	-2.742406	-0.890545
N	0.234723	0.410853	1.494250
N	-1.579149	-1.025097	1.291862
N	-3.570534	-0.728457	0.237855
N	-2.065164	1.077989	0.432423
C	2.944451	0.217775	-0.490593
C	2.268807	-0.471123	-1.496126
C	1.224302	-1.509658	-1.208769
C	3.831259	1.236161	-0.819294
C	2.491080	-0.125151	-2.825004
C	4.042820	1.575878	-2.144880
C	3.375442	0.890479	-3.150270
C	0.691099	-3.779659	-0.543458
C	3.029028	-3.123523	-0.735308
C	-0.263480	-0.853779	1.640560
C	-2.431310	-0.179045	0.617099
C	-4.422874	0.072512	-0.385679
C	-2.927226	1.865750	-0.201372
C	-4.157783	1.412454	-0.642851
C	-5.890247	-1.781175	-0.553676
C	-1.333877	3.602908	0.026265
H	2.855737	-1.085953	1.162700
H	4.367436	1.750010	-0.033554
H	1.971642	-0.658503	-3.610645
H	4.737008	2.367409	-2.391701
H	3.543248	1.145036	-4.187888
H	-0.371698	1.118146	1.056500
H	-0.327504	-3.420724	-0.640520
H	0.849096	-4.109450	0.483369
H	0.821088	-4.639566	-1.201575
H	3.212627	-4.056965	-1.267446
H	3.704492	-2.378663	-1.145034
H	3.279689	-3.289462	0.314999
H	-4.861300	2.054420	-1.151920
H	-5.183613	-2.442670	-1.053549
H	-6.881124	-1.937142	-0.970716
H	-5.909783	-2.011902	0.510807
H	-1.222809	3.511348	1.106762
H	-1.301313	4.654881	-0.242236
H	-0.515636	3.087385	-0.477707
H	-1.903427	-1.979365	1.374757

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	1.663460
S1	N8	1.638393
S1	O2	1.444764
S1	O3	1.442845
O4	C16	1.227474
O5	C23	1.215583
O6	C28	1.426046
O6	C25	1.322790
O7	C29	1.426106
O7	C26	1.322826
N8	C14	1.421461
N8	H30	1.014446
N9	C21	1.448738
N9	C22	1.447662
N9	C16	1.339644
N10	C23	1.367080
N10	H35	1.029386
N11	C24	1.377421
N11	C23	1.371833
N11	H49	1.011264
N12	C25	1.325454
N12	C24	1.320421
N13	C26	1.328689
N13	C24	1.322234
C14	C15	1.393618
C14	C17	1.389814
C15	C16	1.500706
C15	C18	1.391049
C17	C19	1.384682
C17	H31	1.081163
C18	C20	1.385424
C18	H32	1.082364
C19	C20	1.387795
C19	H33	1.081360
C20	H34	1.081485
C21	H38	1.090621
C21	H37	1.089999
C21	H36	1.084347
C22	H41	1.092480
C22	H39	1.090043
C22	H40	1.085792
C25	C27	1.389912
C26	C27	1.383709
C27	H42	1.079911
C28	H43	1.089394
C28	H45	1.089376
C28	H44	1.086317
C29	H48	1.090537
C29	H46	1.090043
C29	H47	1.086186

Solvation input


CPCM Dielectric	-0.05266799Eh
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	-1800.01839023	Eh
Nuclear Repulsion	3271.80940708	Eh
Electronic Energy	-5071.82779731	Eh
One Electron Energy	-8973.97823799	Eh
Two Electron Energy	3902.15044068	Eh
Potential Energy	-3593.40270415	Eh
Kinetic Energy	1793.38431392	Eh
Virial Ratio	2.00369919
Dispersion correction	-0.031091644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.98000	-1.00796	-0.02797
y	-11.30811	9.61759	-1.69051
z	-11.90185	9.36813	-2.53372
μ [Debye]			7.74242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.01839023	Eh
Final Single Point Energy	-1800.04948188
CPCM Dielectric	-0.05266799	Eh
Nuclear Repulsion	3271.80940708	Eh
Dispersion correction	-0.031091644	Eh

Report data

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