cyclosulfamuron_CONF60_gas

Title:	cyclosulfamuron_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428200
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_CONF60_gas
S	-1.139553	2.178198	-0.313000
O	-1.498501	-1.131161	-2.277332
O	-1.876477	2.572059	0.855268
O	-0.426103	3.127821	-1.130007
O	-1.161017	-0.527810	1.077934
O	4.337662	2.180220	-0.370080
O	5.455176	-1.600406	2.081817
N	-2.149907	1.328346	-1.295762
N	0.088374	1.109268	0.104935
N	1.084691	-0.670035	1.214880
N	2.702905	0.786345	0.400844
N	3.265159	-1.138276	1.645797
C	-2.136745	-2.945648	-0.923431
C	-0.821986	-3.644577	-1.118107
C	-1.985016	-4.064004	-1.934046
C	-2.276438	-1.563883	-1.446827
C	-3.401650	-0.741559	-0.934492
C	-3.298083	0.653202	-0.834780
C	-4.588136	-1.356916	-0.544267
C	-4.356770	1.388172	-0.319199
C	-5.646812	-0.621339	-0.044179
C	-5.519104	0.753094	0.081934
C	-0.088700	-0.042440	0.814129
C	2.404542	-0.312996	1.074532
C	3.991439	1.092599	0.290929
C	4.545171	-0.819278	1.527924
C	4.989036	0.308710	0.846902
C	3.319504	2.995854	-0.934762
C	5.020156	-2.745771	2.796639
H	-2.677599	-3.172992	-0.015106
H	-0.035468	-3.084233	-1.605194
H	-0.495057	-4.290192	-0.314164
H	-2.477308	-5.000755	-1.709511
H	-1.999008	-3.784652	-2.979316
H	-4.689544	-2.429690	-0.644995
H	-4.273599	2.462369	-0.246582
H	-1.661334	0.843814	-2.044283
H	-6.563182	-1.116359	0.246578
H	-6.335942	1.341129	0.478289
H	0.932234	-1.524451	1.728896
H	6.035273	0.557621	0.759844
H	2.651922	3.401682	-0.173828
H	2.726456	2.456559	-1.674226
H	3.838608	3.814968	-1.424239
H	4.478156	-3.441699	2.155747
H	4.380777	-2.478654	3.638468
H	5.924781	-3.221816	3.165183
H	1.049578	1.420188	-0.065871

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	1.680799
S1	N8	1.645869
S1	O4	1.441629
S1	O3	1.436326
O2	C16	1.217445
O5	C23	1.206251
O6	C28	1.421538
O6	C25	1.318985
O7	C29	1.418476
O7	C26	1.321010
N8	C18	1.409479
N8	H37	1.016739
N9	C23	1.364090
N9	H48	1.024578
N10	C23	1.389721
N10	C24	1.374475
N10	H40	1.008703
N11	C25	1.328982
N11	C24	1.323415
N12	C26	1.324419
N12	C24	1.322154
C13	C15	1.514954
C13	C14	1.501663
C13	C16	1.484160
C13	H30	1.081324
C14	C15	1.481322
C14	H32	1.081677
C14	H31	1.081596
C15	H34	1.082046
C15	H33	1.081790
C16	C17	1.484859
C17	C18	1.402151
C17	C19	1.392368
C18	C20	1.388100
C19	C21	1.382735
C19	H35	1.082254
C20	C22	1.383926
C20	H36	1.079856
C21	C22	1.386102
C21	H38	1.081350
C22	H39	1.081715
C25	C27	1.385203
C26	C27	1.390383
C27	H41	1.078957
C28	H42	1.090588
C28	H43	1.090574
C28	H44	1.086280
C29	H46	1.090336
C29	H45	1.090331
C29	H47	1.086642

Total SCF energy

	Value	Units
Total Energy	-1782.70511313	Eh
Nuclear Repulsion	3117.48847522	Eh
Electronic Energy	-4900.19358835	Eh
One Electron Energy	-8639.83160031	Eh
Two Electron Energy	3739.63801196	Eh
Potential Energy	-3558.91720897	Eh
Kinetic Energy	1776.21209584	Eh
Virial Ratio	2.00365554
Dispersion correction	-0.026711927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18158	-0.41007	0.77151
y	-16.42598	14.56732	-1.85867
z	-0.77499	1.20087	0.42588
μ [Debye]			5.22847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70511313	Eh
Final Single Point Energy	-1782.73182506
Nuclear Repulsion	3117.48847522	Eh
Dispersion correction	-0.026711927	Eh

Report data

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