cyclosulfamuron_CONF53_water

Title:	cyclosulfamuron_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428102
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
cyclosulfamuron_CONF53_water
S	-1.092854	2.085964	-0.361994
O	-1.588534	-1.002950	-2.530418
O	-1.760453	2.435760	0.868441
O	-0.396487	3.085769	-1.138750
O	-1.193909	-0.554206	1.000680
O	4.373198	2.047171	-0.310702
O	5.330074	-1.464925	2.564372
N	-2.184877	1.371312	-1.353046
N	0.115325	0.969553	-0.052458
N	1.043805	-0.781520	1.164387
N	2.700059	0.654851	0.393613
N	3.180004	-1.134412	1.857571
C	-2.098713	-2.919944	-1.270759
C	-0.695175	-3.470499	-1.368839
C	-1.711528	-3.917052	-2.343464
C	-2.302805	-1.518709	-1.681850
C	-3.395735	-0.743700	-1.040185
C	-3.302146	0.646577	-0.872173
C	-4.544544	-1.394244	-0.595698
C	-4.334037	1.343675	-0.261652
C	-5.574606	-0.696253	0.012680
C	-5.461493	0.673806	0.188159
C	-0.087836	-0.138812	0.722693
C	2.367000	-0.391432	1.129360
C	3.983640	1.002061	0.398827
C	4.456410	-0.776380	1.849388
C	4.935761	0.307375	1.123809
C	3.401011	2.788070	-1.045172
C	4.874545	-2.561770	3.352641
H	-2.702631	-3.290482	-0.455339
H	0.077568	-2.789994	-1.702376
H	-0.397593	-4.150603	-0.582604
H	-2.129172	-4.909831	-2.245410
H	-1.652524	-3.545632	-3.358361
H	-4.647053	-2.461878	-0.734888
H	-4.267997	2.417143	-0.156082
H	-1.747257	0.954421	-2.172849
H	-6.459310	-1.220787	0.346001
H	-6.259181	1.230793	0.660366
H	0.855800	-1.594870	1.735487
H	5.977699	0.591363	1.129933
H	3.952853	3.577953	-1.546721
H	2.659689	3.241330	-0.386603
H	2.905739	2.171960	-1.795493
H	5.757568	-2.946486	3.855151
H	4.441942	-3.349691	2.737180
H	4.147246	-2.246928	4.100242
H	1.087591	1.262559	-0.217719

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	N9	1.673882
S1	N8	1.638727
S1	O4	1.444952
S1	O3	1.442919
O2	C16	1.223216
O5	C23	1.213765
O6	C28	1.426017
O6	C25	1.321908
O7	C29	1.425463
O7	C26	1.322341
N8	C18	1.415899
N8	H37	1.018522
N9	C23	1.367701
N9	H48	1.028817
N10	C24	1.379942
N10	C23	1.374328
N10	H40	1.011454
N11	C25	1.329723
N11	C24	1.321726
N12	C26	1.325695
N12	C24	1.320336
C13	C15	1.514870
C13	C14	1.510844
C13	C16	1.474486
C13	H30	1.080243
C14	C15	1.477253
C14	H31	1.082343
C14	H32	1.081324
C15	H34	1.082336
C15	H33	1.081504
C16	C17	1.485553
C17	C18	1.403516
C17	C19	1.393032
C18	C20	1.386896
C19	C21	1.385043
C19	H35	1.081538
C20	C22	1.386438
C20	H36	1.080666
C21	C22	1.385875
C21	H38	1.081175
C22	H39	1.081444
C25	C27	1.383735
C26	C27	1.389520
C27	H41	1.079964
C28	H43	1.090283
C28	H44	1.089893
C28	H42	1.086276
C29	H47	1.089494
C29	H46	1.089384
C29	H45	1.086394

Solvation input


CPCM Dielectric	-0.04767760Eh
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	-1782.72952770	Eh
Nuclear Repulsion	3121.56580582	Eh
Electronic Energy	-4904.29533353	Eh
One Electron Energy	-8649.24983697	Eh
Two Electron Energy	3744.95450344	Eh
Potential Energy	-3558.87689970	Eh
Kinetic Energy	1776.14737200	Eh
Virial Ratio	2.00370586
Dispersion correction	-0.026808533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.76678	-0.84575	0.92103
y	-15.83106	12.92155	-2.90951
z	-0.82201	1.37449	0.55248
μ [Debye]			7.88317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.7295277	Eh
Final Single Point Energy	-1782.75633624
CPCM Dielectric	-0.0476776	Eh
Nuclear Repulsion	3121.56580582	Eh
Dispersion correction	-0.026808533	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License