cyclosulfamuron_CONF105_gas

Title:	cyclosulfamuron_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428246
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_CONF105_gas
S	-1.764098	2.031614	0.525016
O	-4.264020	-0.978908	-0.377323
O	-2.511788	2.099485	1.748495
O	-1.217197	3.218851	-0.089454
O	-1.415742	-0.894608	1.236753
O	3.665941	2.714068	0.346180
O	5.329446	-1.400065	1.712946
N	-2.714736	1.208811	-0.537674
N	-0.400488	1.074306	0.698846
N	0.837824	-0.798645	1.284864
N	2.240340	0.991379	0.801508
N	3.079295	-1.101397	1.497263
C	-3.260378	-3.008863	-0.988447
C	-4.502717	-3.848641	-0.788046
C	-3.560630	-3.667298	0.336102
C	-3.420487	-1.537396	-1.053137
C	-2.524484	-0.760559	-1.952148
C	-2.201968	0.582985	-1.679345
C	-2.021324	-1.345471	-3.113129
C	-1.367672	1.279420	-2.550165
C	-1.201911	-0.648063	-3.980440
C	-0.869093	0.664559	-3.684476
C	-0.417599	-0.235790	1.085150
C	2.101614	-0.267225	1.187216
C	3.480055	1.463151	0.722694
C	4.309077	-0.617063	1.412713
C	4.588126	0.687974	1.021456
C	2.532191	3.517422	0.048081
C	5.063466	-2.730705	2.127071
H	-2.457237	-3.448634	-1.562854
H	-5.445305	-3.318818	-0.753277
H	-4.534269	-4.801101	-1.300107
H	-2.918945	-4.491291	0.617244
H	-3.843646	-3.011306	1.147526
H	-2.293931	-2.363744	-3.355853
H	-1.133562	2.315300	-2.353661
H	-3.466538	0.690287	-0.082868
H	-0.832454	-1.121160	-4.879661
H	-0.231824	1.227376	-4.353677
H	0.809432	-1.765484	1.571177
H	5.595057	1.070550	0.958919
H	1.952911	3.113967	-0.783402
H	2.927340	4.489825	-0.231813
H	1.875402	3.635031	0.910919
H	6.034631	-3.172958	2.332238
H	4.560059	-3.303999	1.348129
H	4.452687	-2.759509	3.029745
H	0.512307	1.522168	0.573097

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	1.675138
S1	N8	1.646216
S1	O4	1.444370
S1	O3	1.435461
O2	C16	1.216627
O5	C23	1.205535
O6	C28	1.421137
O6	C25	1.319511
O7	C29	1.418749
O7	C26	1.320752
N8	C18	1.399286
N8	H37	1.020256
N9	C23	1.365970
N9	H48	1.024494
N10	C23	1.390244
N10	C24	1.374448
N10	H40	1.008741
N11	C25	1.328787
N11	C24	1.323669
N12	C26	1.324421
N12	C24	1.322056
C13	C14	1.512876
C13	C15	1.509344
C13	C16	1.481565
C13	H30	1.080915
C14	C15	1.477878
C14	H31	1.081847
C14	H32	1.081842
C15	H33	1.081557
C15	H34	1.081126
C16	C17	1.488126
C17	C18	1.408385
C17	C19	1.393976
C18	C20	1.392623
C19	C21	1.382043
C19	H35	1.081716
C20	C22	1.383220
C20	H36	1.080032
C21	C22	1.386124
C21	H38	1.081165
C22	H39	1.081991
C25	C27	1.384911
C26	C27	1.390709
C27	H41	1.078974
C28	H42	1.090736
C28	H44	1.090731
C28	H43	1.086302
C29	H46	1.090337
C29	H47	1.090276
C29	H45	1.086666

Total SCF energy

	Value	Units
Total Energy	-1782.70867896	Eh
Nuclear Repulsion	3125.81720728	Eh
Electronic Energy	-4908.52588624	Eh
One Electron Energy	-8655.99780809	Eh
Two Electron Energy	3747.47192185	Eh
Potential Energy	-3558.91549586	Eh
Kinetic Energy	1776.20681690	Eh
Virial Ratio	2.00366053
Dispersion correction	-0.026467662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.00544	-1.66495	2.34049
y	-15.32964	13.55500	-1.77464
z	-6.35353	5.23734	-1.11619
μ [Debye]			7.98672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70867896	Eh
Final Single Point Energy	-1782.73514662
Nuclear Repulsion	3125.81720728	Eh
Dispersion correction	-0.026467662	Eh

Report data

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