cyclosulfamuron_CONF38_gas

Title:	cyclosulfamuron_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428215
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_CONF38_gas
S	-1.681501	1.966952	0.489304
O	-4.135686	-1.099080	-0.372626
O	-2.441927	2.050219	1.704133
O	-1.143356	3.148910	-0.142708
O	-1.298875	-0.942096	1.258969
O	3.729053	2.754539	0.444428
O	5.444577	-1.314639	1.879121
N	-2.612060	1.111292	-0.565311
N	-0.306863	1.030942	0.694502
N	0.951587	-0.807259	1.345148
N	2.329588	1.005192	0.877267
N	3.193902	-1.064463	1.609906
C	-3.060834	-3.119838	-0.887719
C	-4.270496	-3.989606	-0.628604
C	-3.321559	-3.722453	0.472175
C	-3.265502	-1.658288	-1.012940
C	-2.377603	-0.889844	-1.927535
C	-2.079704	0.464983	-1.686885
C	-1.856194	-1.495971	-3.069226
C	-1.249567	1.152989	-2.568054
C	-1.042082	-0.806738	-3.948223
C	-0.732491	0.518151	-3.682991
C	-0.309153	-0.269565	1.111795
C	2.207155	-0.252774	1.270376
C	3.560533	1.502839	0.826258
C	4.415163	-0.555080	1.550992
C	4.676570	0.753274	1.158579
C	2.585468	3.531976	0.116076
C	5.198976	-2.651380	2.285909
H	-2.249304	-3.559158	-1.450628
H	-5.230185	-3.490749	-0.605850
H	-4.276013	-4.966546	-1.093284
H	-2.647744	-4.508800	0.784185
H	-3.615663	-3.036378	1.254251
H	-2.109942	-2.524820	-3.287082
H	-1.033025	2.196886	-2.394907
H	-3.362169	0.595391	-0.105466
H	-0.658164	-1.295889	-4.832701
H	-0.098527	1.073942	-4.361146
H	0.934191	-1.769972	1.645860
H	5.676605	1.156404	1.118517
H	2.965913	4.511716	-0.158420
H	1.906085	3.638385	0.962717
H	2.034911	3.113271	-0.727330
H	4.723619	-3.233737	1.496140
H	4.571297	-2.695087	3.176307
H	6.175251	-3.073021	2.509523
H	0.600671	1.493723	0.584711

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	1.675664
S1	N8	1.646301
S1	O4	1.444321
S1	O3	1.435615
O2	C16	1.216526
O5	C23	1.205615
O6	C28	1.421271
O6	C25	1.319449
O7	C29	1.418687
O7	C26	1.320716
N8	C18	1.399659
N8	H37	1.019939
N9	C23	1.365817
N9	H48	1.024616
N10	C23	1.390336
N10	C24	1.374589
N10	H40	1.008735
N11	C25	1.328714
N11	C24	1.323632
N12	C26	1.324545
N12	C24	1.322040
C13	C14	1.512256
C13	C15	1.510111
C13	C16	1.481114
C13	H30	1.080948
C14	C15	1.477690
C14	H31	1.081841
C14	H32	1.081836
C15	H33	1.081535
C15	H34	1.081129
C16	C17	1.488407
C17	C18	1.407911
C17	C19	1.393813
C18	C20	1.392458
C19	C21	1.382193
C19	H35	1.081841
C20	C22	1.383283
C20	H36	1.080089
C21	C22	1.386191
C21	H38	1.081186
C22	H39	1.081993
C25	C27	1.384855
C26	C27	1.390723
C27	H41	1.078976
C28	H44	1.090761
C28	H43	1.090727
C28	H42	1.086267
C29	H45	1.090339
C29	H46	1.090275
C29	H47	1.086691

Total SCF energy

	Value	Units
Total Energy	-1782.70853532	Eh
Nuclear Repulsion	3126.72302590	Eh
Electronic Energy	-4909.43156122	Eh
One Electron Energy	-8657.81041541	Eh
Two Electron Energy	3748.37885419	Eh
Potential Energy	-3558.91437957	Eh
Kinetic Energy	1776.20584425	Eh
Virial Ratio	2.00366100
Dispersion correction	-0.026529925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.46741	-2.06393	2.40347
y	-15.34448	13.59307	-1.75141
z	-5.68052	4.66998	-1.01053
μ [Debye]			7.98356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70853532	Eh
Final Single Point Energy	-1782.73506525
Nuclear Repulsion	3126.7230259	Eh
Dispersion correction	-0.026529925	Eh

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