orthosulfamuron_CONF418_water

Title:	orthosulfamuron_CONF418_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425834
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_CONF418_water
S	0.738265	-1.542162	1.789018
O	0.387913	-1.104434	3.121453
O	0.654659	-2.932842	1.413999
O	3.116047	1.497026	0.633642
O	0.375397	-1.506540	-1.166310
O	-3.628063	1.648246	2.496649
O	-5.428020	1.957587	-1.770440
N	2.264171	-1.019894	1.515717
N	2.574682	1.548390	-1.552296
N	-0.291793	-0.646933	0.826260
N	-1.455778	-0.188385	-1.129742
N	-2.519735	0.742162	0.714039
N	-3.430526	0.890129	-1.458104
C	3.056380	-1.430359	0.415394
C	3.444894	-0.506495	-0.561915
C	3.018991	0.922377	-0.456396
C	3.506409	-2.741993	0.351066
C	4.321842	-0.914288	-1.562645
C	4.346628	-3.140229	-0.676270
C	4.768743	-2.223905	-1.627541
C	2.281445	2.968236	-1.486606
C	2.169836	0.902539	-2.787177
C	-0.403836	-0.834868	-0.523725
C	-2.513049	0.512382	-0.587428
C	-3.565883	1.403961	1.198880
C	-4.464810	1.553178	-0.959862
C	-4.598513	1.847654	0.391911
C	-2.581390	1.171302	3.340183
C	-5.333255	1.664045	-3.162855
H	2.395627	-0.043269	1.776734
H	3.225825	-3.447685	1.119409
H	4.665238	-0.202181	-2.301527
H	4.692888	-4.164226	-0.714322
H	5.449208	-2.522715	-2.412875
H	-1.014299	-0.075944	1.287974
H	2.938403	3.474199	-0.785825
H	1.246014	3.150658	-1.191739
H	2.437038	3.403593	-2.472144
H	2.844124	1.155743	-3.605655
H	2.129044	-0.175550	-2.687023
H	1.172578	1.248851	-3.059038
H	-5.449204	2.383600	0.785894
H	-1.618259	1.606339	3.073487
H	-2.516605	0.083322	3.322368
H	-2.845401	1.490244	4.344417
H	-4.459042	2.130979	-3.614804
H	-6.231479	2.080055	-3.610228
H	-5.305743	0.590949	-3.347724
H	-1.510270	-0.336255	-2.128741

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	1.670137
S1	N8	1.635801
S1	O2	1.445592
S1	O3	1.442782
O4	C16	1.236052
O5	C23	1.212956
O6	C28	1.426376
O6	C25	1.322023
O7	C29	1.426172
O7	C26	1.322254
N8	C14	1.416611
N8	H30	1.019415
N9	C21	1.451298
N9	C22	1.451191
N9	C16	1.338021
N10	C23	1.367601
N10	H35	1.030157
N11	C24	1.379493
N11	C23	1.375420
N11	H49	1.011353
N12	C25	1.329464
N12	C24	1.321613
N13	C26	1.325754
N13	C24	1.320051
C14	C15	1.399857
C14	C17	1.388182
C15	C16	1.494725
C15	C18	1.391687
C17	C19	1.385633
C17	H31	1.080315
C18	C20	1.385290
C18	H32	1.082111
C19	C20	1.386632
C19	H33	1.081626
C20	H34	1.081235
C21	H37	1.091944
C21	H38	1.088591
C21	H36	1.085673
C22	H39	1.090267
C22	H41	1.090121
C22	H40	1.083499
C25	C27	1.383614
C26	C27	1.389922
C27	H42	1.079878
C28	H44	1.090053
C28	H43	1.089957
C28	H45	1.086237
C29	H46	1.089281
C29	H48	1.089251
C29	H47	1.086284

Solvation input


CPCM Dielectric	-0.05375003Eh
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	-1800.02046445	Eh
Nuclear Repulsion	3191.86591685	Eh
Electronic Energy	-4991.88638130	Eh
One Electron Energy	-8813.21535299	Eh
Two Electron Energy	3821.32897169	Eh
Potential Energy	-3593.39543975	Eh
Kinetic Energy	1793.37497530	Eh
Virial Ratio	2.00370558
Dispersion correction	-0.028382265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.86631	-3.12175	-1.25544
y	11.68452	-9.48794	2.19658
z	-15.07495	11.65633	-3.41862
μ [Debye]			10.81029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.02046445	Eh
Final Single Point Energy	-1800.04884672
CPCM Dielectric	-0.05375003	Eh
Nuclear Repulsion	3191.86591685	Eh
Dispersion correction	-0.028382265	Eh

Report data

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