orthosulfamuron_CONF445_water

Title:	orthosulfamuron_CONF445_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425816
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
orthosulfamuron_CONF445_water
S	1.545831	1.117675	1.998772
O	1.947134	2.501652	2.091422
O	1.274113	0.372526	3.208482
O	4.230565	0.880389	-1.158601
O	0.889250	1.952598	-0.757426
O	-5.520498	-0.249636	-1.364773
O	-3.406785	-1.037003	2.690707
N	2.704621	0.373299	1.107289
N	2.881542	0.510411	-2.924439
N	0.140212	0.947719	1.135201
N	-1.218507	1.137537	-0.734073
N	-3.363652	0.447086	-1.059073
N	-2.299948	0.044445	1.007701
C	2.459249	-0.834047	0.420092
C	2.729319	-0.923453	-0.953461
C	3.317273	0.238015	-1.687796
C	1.965407	-1.940762	1.101756
C	2.558011	-2.148407	-1.593247
C	1.760316	-3.136975	0.434240
C	2.072579	-3.251159	-0.911592
C	3.541523	1.567821	-3.667498
C	1.579355	0.132055	-3.441795
C	0.001106	1.387351	-0.153121
C	-2.340806	0.512009	-0.228175
C	-4.453262	-0.147984	-0.591676
C	-3.398819	-0.551000	1.461403
C	-4.539027	-0.680731	0.689428
C	-5.474182	0.278773	-2.688473
C	-2.234822	-0.907794	3.492879
H	3.300583	1.028705	0.605703
H	1.765170	-1.885253	2.162095
H	2.810307	-2.244864	-2.641084
H	1.378545	-3.988827	0.980160
H	1.944648	-4.192133	-1.428180
H	-0.667685	0.472502	1.565478
H	3.328128	1.434812	-4.726080
H	4.619018	1.528637	-3.534593
H	3.185603	2.555621	-3.367019
H	1.023341	-0.477560	-2.738814
H	0.992603	1.029610	-3.641842
H	1.677958	-0.423943	-4.374067
H	-5.432687	-1.163466	1.056608
H	-5.296032	1.353514	-2.687692
H	-6.452767	0.079869	-3.116049
H	-4.712735	-0.213809	-3.292009
H	-2.477636	-1.370425	4.445167
H	-1.977720	0.137429	3.665622
H	-1.387160	-1.434701	3.053701
H	-1.301028	1.469369	-1.686138

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	N10	1.658434
S1	N8	1.640619
S1	O3	1.446539
S1	O2	1.443960
O4	C16	1.235635
O5	C23	1.213873
O6	C28	1.426023
O6	C25	1.321743
O7	C29	1.426069
O7	C26	1.321912
N8	C14	1.410720
N8	H30	1.017996
N9	C22	1.451379
N9	C21	1.451147
N9	C16	1.339159
N10	C23	1.368357
N10	H35	1.031342
N11	C24	1.380860
N11	C23	1.373815
N11	H49	1.011608
N12	C25	1.326581
N12	C24	1.319402
N13	C26	1.329631
N13	C24	1.321997
C14	C15	1.402704
C14	C17	1.390455
C15	C16	1.494639
C15	C18	1.392546
C17	C19	1.385123
C17	H31	1.080507
C18	C20	1.384326
C18	H32	1.082090
C19	C20	1.386294
C19	H33	1.081402
C20	H34	1.081047
C21	H38	1.092115
C21	H36	1.088037
C21	H37	1.086368
C22	H40	1.090826
C22	H41	1.089948
C22	H39	1.083958
C25	C27	1.390109
C26	C27	1.383058
C27	H42	1.080038
C28	H43	1.089406
C28	H45	1.089355
C28	H44	1.086284
C29	H48	1.090431
C29	H47	1.090153
C29	H46	1.086204

Solvation input


CPCM Dielectric	-0.05574299Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1800.02276241	Eh
Nuclear Repulsion	3228.84272341	Eh
Electronic Energy	-5028.86548582	Eh
One Electron Energy	-8886.44273125	Eh
Two Electron Energy	3857.57724544	Eh
Potential Energy	-3593.39754434	Eh
Kinetic Energy	1793.37478193	Eh
Virial Ratio	2.00370697
Dispersion correction	-0.029424541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.16922	0.40941	-3.75981
y	-6.91520	4.24491	-2.67029
z	-18.43865	15.13178	-3.30687
μ [Debye]			14.42391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.02276241	Eh
Final Single Point Energy	-1800.05218695
CPCM Dielectric	-0.05574299	Eh
Nuclear Repulsion	3228.84272341	Eh
Dispersion correction	-0.029424541	Eh

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