cyclosulfamuron_CONF17_water

Title:	cyclosulfamuron_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428122
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_CONF17_water
S	-2.376370	0.953973	1.460986
O	-1.194233	-2.215927	0.007793
O	-2.311926	0.428080	2.805121
O	-3.057866	2.189015	1.172781
O	-0.996803	2.478142	-0.819864
O	5.316773	0.061189	-0.205726
O	2.198596	-1.452422	2.882403
N	-3.037850	-0.248023	0.535913
N	-0.784888	1.091536	0.991312
N	1.032662	1.626410	-0.339718
N	3.173747	0.855266	-0.279122
N	1.607054	0.101031	1.314682
C	0.326839	-1.785999	-1.738726
C	0.750937	-3.207981	-2.066718
C	1.471471	-2.449906	-1.022412
C	-0.958753	-1.617139	-1.031781
C	-1.975004	-0.715933	-1.640340
C	-2.972746	-0.089491	-0.873740
C	-1.972949	-0.507542	-3.019453
C	-3.913066	0.727718	-1.480561
C	-2.918922	0.301778	-3.624283
C	-3.885775	0.925914	-2.851117
C	-0.318149	1.778349	-0.102741
C	1.971290	0.818503	0.265574
C	4.088814	0.077243	0.283230
C	2.529174	-0.689799	1.854107
C	3.825200	-0.744019	1.374204
C	5.627583	0.876740	-1.333366
C	0.847988	-1.440163	3.342751
H	0.583359	-1.036676	-2.474682
H	0.083769	-4.001392	-1.755928
H	1.218924	-3.355836	-3.030171
H	2.458412	-2.072100	-1.253323
H	1.317782	-2.734991	0.009620
H	-1.236211	-1.001073	-3.638340
H	-4.680191	1.194642	-0.879064
H	-2.682014	-1.153951	0.839901
H	-2.903866	0.438144	-4.696588
H	-4.630664	1.557974	-3.314889
H	1.369013	2.148700	-1.138049
H	4.577585	-1.383737	1.811077
H	5.485642	1.934842	-1.116993
H	5.033750	0.602604	-2.204560
H	6.677168	0.693734	-1.545198
H	0.552473	-0.453982	3.700474
H	0.813766	-2.139113	4.173330
H	0.158492	-1.780737	2.569126
H	-0.092678	0.501452	1.483697

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	1.665032
S1	N8	1.654724
S1	O3	1.444789
S1	O4	1.439732
O2	C16	1.222584
O5	C23	1.210185
O6	C28	1.425938
O6	C25	1.321824
O7	C29	1.426959
O7	C26	1.322221
N8	C18	1.420033
N8	H37	1.019673
N9	C23	1.373503
N9	H48	1.034310
N10	C23	1.379831
N10	C24	1.378446
N10	H40	1.011559
N11	C25	1.326238
N11	C24	1.320586
N12	C26	1.329171
N12	C24	1.322143
C13	C14	1.519694
C13	C15	1.504680
C13	C16	1.476832
C13	H30	1.081165
C14	C15	1.477979
C14	H31	1.082222
C14	H32	1.081256
C15	H33	1.081716
C15	H34	1.081658
C16	C17	1.488382
C17	C18	1.405558
C17	C19	1.394770
C18	C20	1.385736
C19	C21	1.384082
C19	H35	1.081377
C20	C22	1.385081
C20	H36	1.080878
C21	C22	1.386411
C21	H38	1.081046
C22	H39	1.081408
C25	C27	1.390751
C26	C27	1.383087
C27	H41	1.079898
C28	H43	1.089388
C28	H42	1.089286
C28	H44	1.086275
C29	H47	1.090821
C29	H45	1.089884
C29	H46	1.086077

Solvation input


CPCM Dielectric	-0.05033667Eh
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	-1782.72864266	Eh
Nuclear Repulsion	3275.12101365	Eh
Electronic Energy	-5057.84965631	Eh
One Electron Energy	-8955.15677297	Eh
Two Electron Energy	3897.30711666	Eh
Potential Energy	-3558.87572600	Eh
Kinetic Energy	1776.14708334	Eh
Virial Ratio	2.00370553
Dispersion correction	-0.032725573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.50276	-10.30211	3.20065
y	-11.16730	9.44246	-1.72484
z	-11.41100	8.55977	-2.85122
μ [Debye]			11.74429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.72864266	Eh
Final Single Point Energy	-1782.76136823
CPCM Dielectric	-0.05033667	Eh
Nuclear Repulsion	3275.12101365	Eh
Dispersion correction	-0.032725573	Eh

Report data

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