cyclosulfamuron_CONF47_gas

Title:	cyclosulfamuron_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428209
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_CONF47_gas
S	-0.934429	2.187476	-0.785378
O	-2.555279	-0.942546	0.725453
O	-0.932758	3.221524	0.219473
O	-0.682360	2.461111	-2.172337
O	-0.056968	-0.600170	-1.630930
O	2.865708	2.244347	3.164723
O	5.241856	-1.682928	2.456598
N	-2.369374	1.386876	-0.669687
N	0.225371	1.132344	-0.179984
N	1.620746	-0.722554	-0.129966
N	2.227404	0.794462	1.522375
N	3.426536	-1.205878	1.161561
C	-2.153020	-2.899016	-0.513392
C	-2.687526	-3.906119	0.483658
C	-1.270555	-3.481825	0.554728
C	-2.588080	-1.488124	-0.362911
C	-3.068770	-0.776678	-1.574526
C	-2.909442	0.609861	-1.714706
C	-3.685210	-1.487932	-2.600723
C	-3.329162	1.239086	-2.878705
C	-4.116021	-0.856673	-3.753322
C	-3.919498	0.508240	-3.894815
C	0.539449	-0.079315	-0.721384
C	2.454770	-0.349295	0.896712
C	3.055740	1.114419	2.511017
C	4.245900	-0.871724	2.147160
C	4.114391	0.301486	2.882100
C	1.778965	3.080786	2.790006
C	5.399904	-2.877800	1.708409
H	-1.983107	-3.247979	-1.522266
H	-3.367292	-3.533610	1.238457
H	-2.924941	-4.892265	0.107810
H	-0.507198	-4.173289	0.224314
H	-0.975565	-2.825319	1.362059
H	-3.841911	-2.553149	-2.491552
H	-3.205095	2.307017	-2.980159
H	-2.522794	0.989859	0.253747
H	-4.598651	-1.425575	-4.535938
H	-4.243686	1.014366	-4.794553
H	1.840625	-1.613231	-0.549333
H	4.789205	0.560861	3.682925
H	1.817209	3.930550	3.465552
H	0.818166	2.577473	2.902818
H	1.871689	3.437034	1.763517
H	4.535334	-3.534666	1.807183
H	6.276605	-3.368427	2.122392
H	5.562806	-2.674370	0.649798
H	0.785895	1.462443	0.611123

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	1.680756
S1	N8	1.647244
S1	O3	1.441868
S1	O4	1.435991
O2	C16	1.217895
O5	C23	1.205934
O6	C28	1.421638
O6	C25	1.319159
O7	C29	1.418621
O7	C26	1.321262
N8	C18	1.409784
N8	H37	1.016804
N9	C23	1.363773
N9	H48	1.024208
N10	C23	1.390228
N10	C24	1.374404
N10	H40	1.008722
N11	C25	1.328881
N11	C24	1.323378
N12	C26	1.324546
N12	C24	1.322198
C13	C14	1.514616
C13	C15	1.503094
C13	C16	1.484095
C13	H30	1.080959
C14	C15	1.480839
C14	H31	1.081927
C14	H32	1.081717
C15	H33	1.081670
C15	H34	1.081574
C16	C17	1.485001
C17	C18	1.402685
C17	C19	1.392466
C18	C20	1.388158
C19	C21	1.382957
C19	H35	1.082202
C20	C22	1.383876
C20	H36	1.079890
C21	C22	1.386228
C21	H38	1.081235
C22	H39	1.082030
C25	C27	1.385390
C26	C27	1.390630
C27	H41	1.078874
C28	H44	1.090500
C28	H43	1.090498
C28	H42	1.086243
C29	H45	1.090280
C29	H47	1.090219
C29	H46	1.086601

Total SCF energy

	Value	Units
Total Energy	-1782.70494676	Eh
Nuclear Repulsion	3128.45219177	Eh
Electronic Energy	-4911.15713853	Eh
One Electron Energy	-8661.72208520	Eh
Two Electron Energy	3750.56494666	Eh
Potential Energy	-3558.91188364	Eh
Kinetic Energy	1776.20693688	Eh
Virial Ratio	2.00365836
Dispersion correction	-0.027042568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03855	0.76916	0.73061
y	-16.47397	14.54319	-1.93079
z	3.28311	-2.84545	0.43766
μ [Debye]			5.36390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70494676	Eh
Final Single Point Energy	-1782.73198933
Nuclear Repulsion	3128.45219177	Eh
Dispersion correction	-0.027042568	Eh

Report data

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