cyclosulfamuron_CONF53_gas

Title:	cyclosulfamuron_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428205
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_CONF53_gas
S	-1.117865	2.167230	-0.339797
O	-1.395023	-1.096015	-2.368101
O	-1.887652	2.553621	0.810055
O	-0.376811	3.122135	-1.125812
O	-1.192117	-0.544152	1.040378
O	4.353198	2.151615	-0.232946
O	5.377563	-1.565961	2.353954
N	-2.101116	1.332611	-1.363222
N	0.092195	1.088755	0.105748
N	1.046431	-0.680145	1.269014
N	2.693075	0.766237	0.496489
N	3.207501	-1.126635	1.808771
C	-2.048198	-2.947316	-1.073463
C	-0.719236	-3.625543	-1.247033
C	-1.853756	-4.040405	-2.104419
C	-2.190726	-1.555628	-1.569055
C	-3.337321	-0.756481	-1.068241
C	-3.251342	0.637267	-0.938698
C	-4.524577	-1.392218	-0.714568
C	-4.327545	1.350310	-0.429081
C	-5.600693	-0.678257	-0.220642
C	-5.490152	0.694588	-0.063566
C	-0.111126	-0.058067	0.816558
C	2.369726	-0.319518	1.180651
C	3.983711	1.077466	0.437383
C	4.489933	-0.802377	1.742258
C	4.958887	0.312111	1.055696
C	3.357510	2.938898	-0.873345
C	4.915486	-2.694448	3.078810
H	-2.611104	-3.202397	-0.186113
H	0.073217	-3.044786	-1.699396
H	-0.406179	-4.285250	-0.449007
H	-2.340091	-4.987917	-1.914741
H	-1.842584	-3.737833	-3.143264
H	-4.612423	-2.463711	-0.839074
H	-4.257433	2.423506	-0.332436
H	-1.587643	0.857011	-2.101459
H	-6.516978	-1.188941	0.042022
H	-6.320690	1.265501	0.329310
H	0.874413	-1.526841	1.789661
H	6.006867	0.564665	1.009893
H	3.892953	3.749916	-1.358643
H	2.645726	3.358404	-0.161387
H	2.810639	2.370886	-1.626845
H	5.804797	-3.156863	3.498538
H	4.403832	-3.409197	2.433608
H	4.239364	-2.408095	3.884944
H	1.059551	1.397990	-0.030758

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	1.681031
S1	N8	1.646442
S1	O4	1.441813
S1	O3	1.436673
O2	C16	1.217728
O5	C23	1.206199
O6	C28	1.421731
O6	C25	1.318961
O7	C29	1.418596
O7	C26	1.321030
N8	C18	1.409519
N8	H37	1.017273
N9	C23	1.364475
N9	H48	1.024714
N10	C23	1.389833
N10	C24	1.374398
N10	H40	1.008741
N11	C25	1.328946
N11	C24	1.323441
N12	C26	1.324462
N12	C24	1.322059
C13	C15	1.515098
C13	C14	1.502085
C13	C16	1.484157
C13	H30	1.081351
C14	C15	1.481336
C14	H32	1.081695
C14	H31	1.081616
C15	H34	1.082069
C15	H33	1.081794
C16	C17	1.484631
C17	C18	1.402393
C17	C19	1.392416
C18	C20	1.387931
C19	C21	1.382653
C19	H35	1.082273
C20	C22	1.383917
C20	H36	1.079817
C21	C22	1.386216
C21	H38	1.081374
C22	H39	1.081705
C25	C27	1.385297
C26	C27	1.390456
C27	H41	1.078955
C28	H43	1.090645
C28	H44	1.090627
C28	H42	1.086261
C29	H47	1.090409
C29	H46	1.090386
C29	H45	1.086680

Total SCF energy

	Value	Units
Total Energy	-1782.70511946	Eh
Nuclear Repulsion	3118.46871381	Eh
Electronic Energy	-4901.17383327	Eh
One Electron Energy	-8641.78838407	Eh
Two Electron Energy	3740.61455081	Eh
Potential Energy	-3558.91417200	Eh
Kinetic Energy	1776.20905254	Eh
Virial Ratio	2.00365726
Dispersion correction	-0.026709960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.36397	-0.59749	0.76648
y	-16.45036	14.56215	-1.88822
z	-0.96069	1.40586	0.44517
μ [Debye]			5.30197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70511946	Eh
Final Single Point Energy	-1782.73182942
Nuclear Repulsion	3118.46871381	Eh
Dispersion correction	-0.026709960	Eh

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