orthosulfamuron_CONF419_water

Title:	orthosulfamuron_CONF419_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425833
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_CONF419_water
S	0.376103	-2.299796	0.824120
O	0.964157	-2.340913	2.141163
O	-0.662732	-3.227396	0.437491
O	1.747040	-1.273711	-2.811115
O	1.376205	0.463551	1.327862
O	-4.660171	-0.452971	-0.134751
O	-4.370417	4.051969	0.938331
N	1.569498	-2.457251	-0.282724
N	2.209009	0.889812	-2.392099
N	-0.352309	-0.813444	0.592789
N	-0.615144	1.463044	0.970995
N	-2.637116	0.472845	0.394884
N	-2.482174	2.761879	0.949222
C	2.847304	-1.858846	-0.154761
C	3.253491	-0.859958	-1.047153
C	2.339350	-0.418125	-2.143756
C	3.722289	-2.321015	0.817999
C	4.554949	-0.374073	-0.966768
C	5.002633	-1.798858	0.906973
C	5.427083	-0.833608	0.006548
C	1.426813	1.313374	-3.539110
C	2.632452	1.960528	-1.508751
C	0.214465	0.366154	0.992217
C	-1.975386	1.557821	0.758604
C	-3.948347	0.604056	0.216736
C	-3.789605	2.877403	0.761014
C	-4.600336	1.812419	0.386819
C	-4.004553	-1.711196	-0.281611
C	-3.576527	5.166389	1.339913
H	1.215719	-2.466246	-1.238441
H	3.415476	-3.108894	1.490540
H	4.897432	0.369012	-1.674940
H	5.676735	-2.168868	1.667549
H	6.434846	-0.444758	0.054159
H	-1.355547	-0.800536	0.359573
H	1.524688	0.612507	-4.363144
H	1.792953	2.282038	-3.874389
H	0.368631	1.415132	-3.289105
H	1.797113	2.644503	-1.355342
H	2.932750	1.587981	-0.536413
H	3.458109	2.527362	-1.940013
H	-5.665398	1.919065	0.243035
H	-3.249953	-1.683224	-1.067640
H	-4.781693	-2.415142	-0.565199
H	-3.555463	-2.041419	0.655185
H	-3.094389	4.992457	2.301181
H	-4.268340	5.998713	1.433567
H	-2.820363	5.411652	0.595058
H	-0.167584	2.323331	1.258502

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	1.671329
S1	N8	1.635264
S1	O3	1.445373
S1	O2	1.442949
O4	C16	1.236215
O5	C23	1.213171
O6	C28	1.426371
O6	C25	1.321947
O7	C29	1.425995
O7	C26	1.322267
N8	C14	1.416775
N8	H30	1.019135
N9	C21	1.451506
N9	C22	1.451220
N9	C16	1.337670
N10	C23	1.368293
N10	H35	1.030069
N11	C24	1.379982
N11	C23	1.375452
N11	H49	1.011466
N12	C25	1.329767
N12	C24	1.321874
N13	C26	1.325950
N13	C24	1.320199
C14	C15	1.399689
C14	C17	1.387610
C15	C16	1.494459
C15	C18	1.391524
C17	C19	1.385585
C17	H31	1.080370
C18	C20	1.385328
C18	H32	1.082117
C19	C20	1.386590
C19	H33	1.081571
C20	H34	1.081230
C21	H38	1.092065
C21	H37	1.088476
C21	H36	1.086198
C22	H39	1.090480
C22	H41	1.090411
C22	H40	1.083703
C25	C27	1.383531
C26	C27	1.389783
C27	H42	1.080002
C28	H45	1.090099
C28	H43	1.089975
C28	H44	1.086236
C29	H48	1.089379
C29	H46	1.089379
C29	H47	1.086342

Solvation input


CPCM Dielectric	-0.05397258Eh
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	-1800.02077811	Eh
Nuclear Repulsion	3192.80684858	Eh
Electronic Energy	-4992.82762669	Eh
One Electron Energy	-8815.08480862	Eh
Two Electron Energy	3822.25718194	Eh
Potential Energy	-3593.39263260	Eh
Kinetic Energy	1793.37185449	Eh
Virial Ratio	2.00370750
Dispersion correction	-0.028411385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.76562	-4.09128	-0.32566
y	16.06943	-11.92665	4.14277
z	-9.61604	8.59722	-1.01883
μ [Debye]			10.87540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.02077811	Eh
Final Single Point Energy	-1800.0491895
CPCM Dielectric	-0.05397258	Eh
Nuclear Repulsion	3192.80684858	Eh
Dispersion correction	-0.028411385	Eh

Report data

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