orthosulfamuron_CONF446_water

Title:	orthosulfamuron_CONF446_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425815
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_CONF446_water
S	1.542946	0.827175	2.122809
O	1.980389	2.178850	2.380682
O	1.275276	-0.060916	3.233101
O	4.226101	0.915968	-1.035274
O	0.846486	2.033753	-0.488398
O	-5.580788	-0.059458	-1.268691
O	-3.331394	-1.546165	2.509625
N	2.663517	0.173640	1.117706
N	2.911524	0.841370	-2.862086
N	0.116979	0.803183	1.276167
N	-1.264973	1.227782	-0.535402
N	-3.417745	0.589641	-0.909964
N	-2.286974	-0.166095	1.017276
C	2.362564	-0.912884	0.271897
C	2.642308	-0.828020	-1.100334
C	3.300703	0.389603	-1.663487
C	1.796285	-2.071618	0.792526
C	2.405469	-1.941005	-1.903453
C	1.527406	-3.149382	-0.034697
C	1.846965	-3.095541	-1.382538
C	3.645930	1.940951	-3.459794
C	1.614986	0.585801	-3.461430
C	-0.033993	1.397112	0.051927
C	-2.368941	0.514993	-0.112831
C	-4.489417	-0.089538	-0.523531
C	-3.367491	-0.845443	1.389174
C	-4.531504	-0.845851	0.642164
C	-5.581169	0.706426	-2.471704
C	-2.127350	-1.563162	3.273607
H	3.288540	0.866255	0.709434
H	1.589807	-2.152725	1.850206
H	2.663372	-1.908412	-2.953671
H	1.089648	-4.043891	0.386929
H	1.667731	-3.946601	-2.024600
H	-0.670413	0.237157	1.627726
H	3.482351	1.924497	-4.535612
H	4.713074	1.845388	-3.280537
H	3.309720	2.906795	-3.076545
H	1.097476	1.533410	-3.615459
H	1.717440	0.094004	-4.428773
H	0.987879	-0.030090	-2.826779
H	-5.410945	-1.395337	0.943746
H	-5.408608	1.764057	-2.276086
H	-6.572381	0.579513	-2.897588
H	-4.837886	0.343726	-3.180683
H	-2.328898	-2.204659	4.126545
H	-1.866254	-0.568775	3.636234
H	-1.297079	-1.984424	2.705748
H	-1.375910	1.709876	-1.417424

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	1.658542
S1	N8	1.641042
S1	O3	1.446755
S1	O2	1.443911
O4	C16	1.236153
O5	C23	1.213469
O6	C28	1.426120
O6	C25	1.321839
O7	C29	1.426071
O7	C26	1.322015
N8	C14	1.409433
N8	H30	1.018359
N9	C21	1.451098
N9	C22	1.451048
N9	C16	1.338728
N10	C23	1.369054
N10	H35	1.031487
N11	C24	1.380355
N11	C23	1.374387
N11	H49	1.011279
N12	C25	1.326309
N12	C24	1.319463
N13	C26	1.329413
N13	C24	1.322022
C14	C15	1.403024
C14	C17	1.390824
C15	C16	1.494400
C15	C18	1.392777
C17	C19	1.384980
C17	H31	1.080694
C18	C20	1.384281
C18	H32	1.081912
C19	C20	1.386251
C19	H33	1.081456
C20	H34	1.081051
C21	H38	1.092141
C21	H36	1.088307
C21	H37	1.086306
C22	H39	1.090644
C22	H40	1.090006
C22	H41	1.084143
C25	C27	1.390189
C26	C27	1.383094
C27	H42	1.079955
C28	H45	1.089345
C28	H43	1.089324
C28	H44	1.086271
C29	H48	1.090539
C29	H47	1.090172
C29	H46	1.086114

Solvation input


CPCM Dielectric	-0.05576908Eh
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	-1800.02261740	Eh
Nuclear Repulsion	3231.61119209	Eh
Electronic Energy	-5031.63380949	Eh
One Electron Energy	-8891.96025033	Eh
Two Electron Energy	3860.32644084	Eh
Potential Energy	-3593.39792483	Eh
Kinetic Energy	1793.37530743	Eh
Virial Ratio	2.00370659
Dispersion correction	-0.029521733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.04134	0.26569	-3.77565
y	-4.47613	2.31015	-2.16598
z	-19.40943	15.73542	-3.67402
μ [Debye]			14.47831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.0226174	Eh
Final Single Point Energy	-1800.05213913
CPCM Dielectric	-0.05576908	Eh
Nuclear Repulsion	3231.61119209	Eh
Dispersion correction	-0.029521733	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License