cyclosulfamuron_CONF159_gas

Title:	cyclosulfamuron_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428229
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_CONF159_gas
S	-1.963330	2.343806	-0.363475
O	-2.548936	-1.449707	-0.003740
O	-3.028206	2.904111	0.409721
O	-1.158978	3.110608	-1.281741
O	-2.170364	0.833520	2.303301
O	3.961127	-1.978927	2.669153
O	3.108588	0.624399	-1.080527
N	-2.602893	1.062286	-1.218019
N	-0.816681	1.655820	0.647779
N	0.004652	0.239765	2.296582
N	1.982353	-0.861402	2.490033
N	1.561374	0.473326	0.589293
C	-0.447317	-2.509779	-0.008185
C	-0.880068	-3.933393	0.290658
C	-0.611259	-2.998375	1.404278
C	-1.475388	-1.587619	-0.553430
C	-1.162744	-0.859013	-1.812933
C	-1.746360	0.383313	-2.113086
C	-0.324561	-1.454333	-2.756315
C	-1.461685	0.997729	-3.328320
C	-0.054727	-0.841946	-3.966061
C	-0.623466	0.391787	-4.246960
C	-1.098959	0.914432	1.769314
C	1.231953	-0.051251	1.759857
C	3.164469	-1.176917	1.984873
C	2.745989	0.137740	0.089777
C	3.616581	-0.711450	0.754570
C	3.522198	-2.453932	3.931895
C	2.207623	1.474236	-1.780672
H	0.565467	-2.379049	-0.367842
H	-1.910046	-4.186061	0.075593
H	-0.166361	-4.716747	0.073138
H	0.297080	-3.120819	1.978556
H	-1.457717	-2.612457	1.956490
H	0.104149	-2.425919	-2.548465
H	-1.920951	1.949203	-3.552425
H	-3.155379	0.451111	-0.620711
H	0.588028	-1.327224	-4.687689
H	-0.424883	0.880513	-5.191335
H	-0.197269	-0.238417	3.161789
H	4.581231	-0.980546	0.352964
H	3.330825	-1.637370	4.628335
H	4.332146	-3.071651	4.310341
H	2.616431	-3.055489	3.846475
H	1.267595	0.971066	-2.009206
H	2.708819	1.727531	-2.710572
H	1.998118	2.390882	-1.227835
H	0.125280	1.558731	0.256556

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	1.676533
S1	N8	1.667807
S1	O4	1.441589
S1	O3	1.430292
O2	C16	1.213954
O5	C23	1.199832
O6	C28	1.418734
O6	C25	1.321410
O7	C29	1.422731
O7	C26	1.318304
N8	C18	1.412727
N8	H37	1.017621
N9	C23	1.373746
N9	H48	1.024584
N10	C23	1.396834
N10	C24	1.370778
N10	H40	1.008966
N11	C24	1.323859
N11	C25	1.323682
N12	C26	1.328701
N12	C24	1.324356
C13	C14	1.517649
C13	C15	1.503547
C13	C16	1.484790
C13	H30	1.082670
C14	C15	1.478738
C14	H31	1.082104
C14	H32	1.081821
C15	H34	1.081833
C15	H33	1.081604
C16	C17	1.488274
C17	C18	1.405017
C17	C19	1.395323
C18	C20	1.391165
C19	C21	1.382503
C19	H35	1.082115
C20	C22	1.383357
C20	H36	1.080024
C21	C22	1.387251
C21	H38	1.081377
C22	H39	1.081727
C25	C27	1.390939
C26	C27	1.386003
C27	H41	1.079004
C28	H44	1.090679
C28	H42	1.090149
C28	H43	1.086653
C29	H47	1.090762
C29	H45	1.090440
C29	H46	1.086310

Total SCF energy

	Value	Units
Total Energy	-1782.70054240	Eh
Nuclear Repulsion	3303.38733952	Eh
Electronic Energy	-5086.08788192	Eh
One Electron Energy	-9010.32333109	Eh
Two Electron Energy	3924.23544917	Eh
Potential Energy	-3558.90606424	Eh
Kinetic Energy	1776.20552184	Eh
Virial Ratio	2.00365668
Dispersion correction	-0.034113995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.39987	-9.79301	2.60686
y	-17.92606	15.70543	-2.22063
z	-1.99227	1.26117	-0.73110
μ [Debye]			8.90044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.7005424	Eh
Final Single Point Energy	-1782.7346564
Nuclear Repulsion	3303.38733952	Eh
Dispersion correction	-0.034113995	Eh

Report data

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