orthosulfamuron_CONF437_water

Title:	orthosulfamuron_CONF437_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425824
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_CONF437_water
S	1.458851	0.920438	1.963766
O	1.731709	2.331209	2.105072
O	1.238772	0.118073	3.146397
O	4.235758	1.074425	-1.093846
O	0.776116	1.723814	-0.806741
O	-5.788745	-0.011367	-1.119362
O	-3.547198	-1.002799	2.820785
N	2.690495	0.316459	1.067518
N	3.033187	0.633535	-2.947622
N	0.084794	0.649601	1.072144
N	-1.344766	0.948411	-0.728066
N	-3.559095	0.463254	-0.935832
N	-2.427651	-0.051458	1.069094
C	2.578363	-0.875380	0.324146
C	2.915984	-0.878954	-1.037477
C	3.424879	0.361987	-1.696548
C	2.156416	-2.050199	0.936465
C	2.884074	-2.084632	-1.733539
C	2.091113	-3.228953	0.212276
C	2.472214	-3.255407	-1.120454
C	3.635338	1.759253	-3.636337
C	1.813506	0.132196	-3.553810
C	-0.097502	1.152277	-0.187684
C	-2.490722	0.425850	-0.162272
C	-4.675896	-0.017765	-0.406154
C	-3.556339	-0.525042	1.588337
C	-4.745617	-0.534491	0.882327
C	-5.761257	0.506044	-2.447534
C	-2.326255	-0.991228	3.557631
H	3.240809	1.041709	0.610933
H	1.903502	-2.057944	1.987023
H	3.190440	-2.112683	-2.770768
H	1.764036	-4.135068	0.703577
H	2.453933	-4.180465	-1.679613
H	-0.732593	0.216717	1.529277
H	3.547641	1.599907	-4.709551
H	4.690698	1.849078	-3.395207
H	3.137248	2.698969	-3.387059
H	1.202972	0.976103	-3.876616
H	2.027184	-0.483679	-4.427766
H	1.221637	-0.448195	-2.854450
H	-5.663622	-0.917869	1.302655
H	-6.777585	0.410479	-2.819051
H	-5.090980	-0.065723	-3.088308
H	-5.471008	1.555873	-2.466154
H	-1.564895	-1.610548	3.082945
H	-2.565108	-1.413382	4.529497
H	-1.950158	0.022330	3.698685
H	-1.458823	1.314452	-1.663943

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	1.660233
S1	N8	1.638596
S1	O3	1.445974
S1	O2	1.443847
O4	C16	1.236261
O5	C23	1.213711
O6	C28	1.425661
O6	C25	1.321794
O7	C29	1.426106
O7	C26	1.321841
N8	C14	1.409133
N8	H30	1.018481
N9	C22	1.451353
N9	C21	1.450571
N9	C16	1.338786
N10	C23	1.368606
N10	H35	1.031737
N11	C24	1.380727
N11	C23	1.374497
N11	H49	1.011366
N12	C25	1.326342
N12	C24	1.319551
N13	C26	1.329598
N13	C24	1.322143
C14	C15	1.402861
C14	C17	1.390386
C15	C16	1.494417
C15	C18	1.392544
C17	C19	1.384982
C17	H31	1.080601
C18	C20	1.384275
C18	H32	1.081892
C19	C20	1.386401
C19	H33	1.081388
C20	H34	1.081076
C21	H38	1.092382
C21	H36	1.088517
C21	H37	1.086277
C22	H39	1.090474
C22	H40	1.090302
C22	H41	1.084558
C25	C27	1.389982
C26	C27	1.383084
C27	H42	1.079994
C28	H44	1.089394
C28	H45	1.089372
C28	H43	1.086315
C29	H48	1.090250
C29	H46	1.090208
C29	H47	1.086181

Solvation input


CPCM Dielectric	-0.05483491Eh
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	-1800.02251744	Eh
Nuclear Repulsion	3201.48850391	Eh
Electronic Energy	-5001.51102135	Eh
One Electron Energy	-8832.01123397	Eh
Two Electron Energy	3830.50021261	Eh
Potential Energy	-3593.40166016	Eh
Kinetic Energy	1793.37914272	Eh
Virial Ratio	2.00370439
Dispersion correction	-0.028594010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.99457	-0.49008	-3.48465
y	-5.84579	3.29157	-2.55422
z	-18.57413	15.19744	-3.37670
μ [Debye]			13.93799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.02251744	Eh
Final Single Point Energy	-1800.05111145
CPCM Dielectric	-0.05483491	Eh
Nuclear Repulsion	3201.48850391	Eh
Dispersion correction	-0.028594010	Eh

Report data

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