cyclosulfamuron_CONF52_water

Title:	cyclosulfamuron_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428103
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_CONF52_water
S	-0.926681	2.098621	-0.752083
O	-2.879200	-0.831837	0.686158
O	-0.959614	3.184186	0.201065
O	-0.519899	2.324719	-2.117637
O	-0.092009	-0.637307	-1.562390
O	2.866979	2.209558	3.192416
O	5.394760	-1.579039	2.303797
N	-2.416463	1.414747	-0.763252
N	0.116454	1.013731	-0.021076
N	1.554639	-0.812804	-0.031533
N	2.183417	0.723568	1.594049
N	3.465653	-1.204782	1.134959
C	-2.420670	-2.865605	-0.397927
C	-2.919500	-3.752096	0.724429
C	-1.499030	-3.349302	0.697704
C	-2.809678	-1.443571	-0.371170
C	-3.110272	-0.765722	-1.658347
C	-2.886378	0.609573	-1.828622
C	-3.629989	-1.494722	-2.725813
C	-3.166440	1.213448	-3.045480
C	-3.910441	-0.889591	-3.939609
C	-3.666466	0.465242	-4.100034
C	0.486389	-0.165950	-0.604893
C	2.435524	-0.400827	0.946785
C	3.064637	1.088392	2.520475
C	4.332731	-0.828422	2.064284
C	4.188430	0.335001	2.810558
C	1.722340	3.004911	2.890087
C	5.587922	-2.771118	1.546184
H	-2.296439	-3.327796	-1.366389
H	-3.572367	-3.294102	1.456103
H	-3.180359	-4.765548	0.451651
H	-0.757786	-4.079885	0.404129
H	-1.156414	-2.611566	1.411773
H	-3.833441	-2.550426	-2.608185
H	-3.014781	2.276791	-3.164872
H	-2.690791	1.076391	0.157953
H	-4.318760	-1.473435	-4.752831
H	-3.882162	0.950432	-5.042170
H	1.799568	-1.682550	-0.485890
H	4.904865	0.632256	3.562044
H	0.794648	2.461489	3.068881
H	1.747350	3.371005	1.863428
H	1.768943	3.854105	3.565802
H	4.780064	-3.484716	1.704021
H	6.518206	-3.199882	1.908091
H	5.681796	-2.561956	0.481114
H	0.675607	1.349126	0.774660

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	1.673167
S1	N8	1.639286
S1	O3	1.445001
S1	O4	1.442681
O2	C16	1.223517
O5	C23	1.213887
O6	C28	1.426250
O6	C25	1.321963
O7	C29	1.425602
O7	C26	1.322383
N8	C18	1.415676
N8	H37	1.018999
N9	C23	1.367239
N9	H48	1.028755
N10	C24	1.379416
N10	C23	1.374162
N10	H40	1.011380
N11	C25	1.329628
N11	C24	1.321655
N12	C26	1.325563
N12	C24	1.320197
C13	C14	1.514721
C13	C15	1.511221
C13	C16	1.474525
C13	H30	1.080265
C14	C15	1.476717
C14	H31	1.082285
C14	H32	1.081453
C15	H34	1.082375
C15	H33	1.081379
C16	C17	1.485483
C17	C18	1.403766
C17	C19	1.393209
C18	C20	1.387027
C19	C21	1.384968
C19	H35	1.081545
C20	C22	1.386334
C20	H36	1.080719
C21	C22	1.385941
C21	H38	1.081170
C22	H39	1.081459
C25	C27	1.383711
C26	C27	1.389712
C27	H41	1.079987
C28	H43	1.090266
C28	H42	1.089902
C28	H44	1.086229
C29	H47	1.089466
C29	H45	1.089389
C29	H46	1.086390

Solvation input


CPCM Dielectric	-0.04785481Eh
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	-1782.72986667	Eh
Nuclear Repulsion	3124.17783697	Eh
Electronic Energy	-4906.90770364	Eh
One Electron Energy	-8654.44227913	Eh
Two Electron Energy	3747.53457549	Eh
Potential Energy	-3558.87709451	Eh
Kinetic Energy	1776.14722784	Eh
Virial Ratio	2.00370613
Dispersion correction	-0.026880659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01976	0.86785	0.88761
y	-15.83961	12.87930	-2.96031
z	3.43704	-2.85740	0.57964
μ [Debye]			7.99243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.72986667	Eh
Final Single Point Energy	-1782.75674733
CPCM Dielectric	-0.04785481	Eh
Nuclear Repulsion	3124.17783697	Eh
Dispersion correction	-0.026880659	Eh

Report data

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