cyclosulfamuron_CONF124_gas

Title:	cyclosulfamuron_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428237
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_CONF124_gas
S	-0.794548	1.249684	-1.751408
O	-3.546628	-1.637327	-1.825980
O	-0.819378	2.621775	-1.299982
O	-0.658515	0.920197	-3.141402
O	0.163922	-1.590247	-1.385912
O	3.514986	3.171564	1.001751
O	6.086615	-0.617181	1.770690
N	-2.123685	0.434459	-1.241840
N	0.464693	0.606974	-0.857375
N	2.034942	-1.001595	-0.268507
N	2.751972	1.116101	0.368193
N	4.055750	-0.812873	0.752790
C	-5.130301	-2.574849	-0.391333
C	-4.938269	-4.024397	-0.789392
C	-5.885982	-3.175898	-1.545743
C	-4.017594	-1.639104	-0.699721
C	-3.498844	-0.736816	0.358038
C	-2.566183	0.287937	0.063443
C	-3.910791	-0.896357	1.683693
C	-2.139019	1.133642	1.089815
C	-3.455422	-0.081818	2.698717
C	-2.576306	0.943811	2.385541
C	0.823836	-0.714698	-0.891433
C	2.980177	-0.186998	0.305781
C	3.696715	1.866214	0.925105
C	4.986365	-0.051959	1.307874
C	4.869055	1.328742	1.429010
C	2.321872	3.730893	0.471355
C	6.232239	-2.022742	1.643222
H	-5.705831	-2.400621	0.505714
H	-3.997486	-4.280054	-1.258397
H	-5.324585	-4.772941	-0.110745
H	-6.946894	-3.326736	-1.398498
H	-5.602610	-2.856711	-2.539074
H	-4.593599	-1.694186	1.936006
H	-1.479474	1.960117	0.876926
H	-2.418374	-0.324654	-1.867250
H	-3.787577	-0.236462	3.715522
H	-2.223860	1.612263	3.160150
H	2.276096	-1.981177	-0.283220
H	5.637526	1.937286	1.879818
H	2.395754	4.800492	0.645824
H	1.432698	3.348479	0.974484
H	2.225120	3.550837	-0.600001
H	5.451192	-2.561159	2.180504
H	7.199742	-2.257250	2.078847
H	6.217203	-2.338102	0.599723
H	1.122494	1.265225	-0.428085

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	1.672740
S1	N8	1.640383
S1	O3	1.444658
S1	O4	1.434974
O2	C16	1.220767
O5	C23	1.202739
O6	C28	1.420454
O6	C25	1.320166
O7	C29	1.418822
O7	C26	1.320691
N8	C18	1.386015
N8	H37	1.026758
N9	C23	1.370022
N9	H48	1.024835
N10	C23	1.391806
N10	C24	1.373624
N10	H40	1.008936
N11	C25	1.328668
N11	C24	1.324402
N12	C26	1.324067
N12	C24	1.322268
C13	C14	1.515426
C13	C15	1.504984
C13	C16	1.486216
C13	H30	1.079946
C14	C15	1.479925
C14	H31	1.081850
C14	H32	1.081721
C15	H33	1.081650
C15	H34	1.081151
C16	C17	1.483940
C17	C18	1.416602
C17	C19	1.397324
C18	C20	1.396827
C19	C21	1.378807
C19	H35	1.080009
C20	C22	1.380638
C20	H36	1.078602
C21	C22	1.386665
C21	H38	1.080803
C22	H39	1.082158
C25	C27	1.384622
C26	C27	1.390960
C27	H41	1.078935
C28	H43	1.090876
C28	H44	1.090681
C28	H42	1.086250
C29	H45	1.090229
C29	H47	1.090215
C29	H46	1.086658

Total SCF energy

	Value	Units
Total Energy	-1782.70815673	Eh
Nuclear Repulsion	3048.39716578	Eh
Electronic Energy	-4831.10532251	Eh
One Electron Energy	-8501.19768225	Eh
Two Electron Energy	3670.09235974	Eh
Potential Energy	-3558.90884211	Eh
Kinetic Energy	1776.20068537	Eh
Virial Ratio	2.00366370
Dispersion correction	-0.024518502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.32512	7.84897	0.52385
y	-9.82155	9.07026	-0.75129
z	10.30642	-7.80788	2.49854
μ [Debye]			6.76404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70815673	Eh
Final Single Point Energy	-1782.73267523
Nuclear Repulsion	3048.39716578	Eh
Dispersion correction	-0.024518502	Eh

Report data

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