cyclosulfamuron_CONF42_gas

Title:	cyclosulfamuron_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428212
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_CONF42_gas
S	-1.833014	2.036516	0.057085
O	-3.992188	-1.319533	-0.478619
O	-2.755113	2.306359	1.122846
O	-1.256583	3.102081	-0.729467
O	-1.479494	-0.610643	1.473840
O	5.258865	-0.988877	2.105548
O	3.600793	2.792063	-0.020021
N	-2.578323	0.935113	-0.919729
N	-0.468405	1.243069	0.617019
N	0.766428	-0.450943	1.612956
N	3.007967	-0.719898	1.861658
N	2.171215	1.205029	0.783222
C	-2.748749	-3.308221	-0.416405
C	-3.937766	-4.203782	-0.149785
C	-3.175024	-3.654655	0.990448
C	-3.007725	-1.920342	-0.864691
C	-2.034567	-1.275184	-1.788212
C	-1.857416	0.121858	-1.803012
C	-1.310591	-2.049713	-2.693224
C	-0.951004	0.688940	-2.695405
C	-0.416072	-1.482420	-3.581254
C	-0.234638	-0.108420	-3.569861
C	-0.484388	0.030767	1.246060
C	2.031268	0.044876	1.404747
C	4.239090	-0.270075	1.672122
C	3.412493	1.641792	0.598392
C	4.520083	0.932099	1.032009
C	4.990875	-2.218785	2.760204
C	2.468102	3.528274	-0.461104
H	-1.842960	-3.784113	-0.765178
H	-4.914456	-3.787400	-0.357199
H	-3.825208	-5.249560	-0.402839
H	-2.516117	-4.311162	1.542427
H	-3.614276	-2.855849	1.571602
H	-1.465512	-3.119978	-2.719265
H	-0.829658	1.761765	-2.723897
H	-3.358368	0.462815	-0.463397
H	0.126478	-2.104613	-4.279459
H	0.457332	0.354193	-4.261120
H	0.735964	-1.344863	2.079340
H	5.528178	1.287119	0.884000
H	5.962583	-2.628963	3.021730
H	4.464426	-2.917350	2.109276
H	4.400802	-2.075130	3.665672
H	1.822163	3.819888	0.367967
H	1.876538	2.972165	-1.189629
H	2.865396	4.422397	-0.933096
H	0.442548	1.675010	0.436365

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	1.674886
S1	N8	1.650073
S1	O4	1.444426
S1	O3	1.434897
O2	C16	1.216220
O5	C23	1.205623
O6	C28	1.418826
O6	C25	1.320786
O7	C29	1.421109
O7	C26	1.319475
N8	C18	1.400457
N8	H37	1.019693
N9	C23	1.365879
N9	H48	1.024229
N10	C23	1.389675
N10	C24	1.374412
N10	H40	1.008729
N11	C25	1.324360
N11	C24	1.321964
N12	C26	1.328795
N12	C24	1.323568
C13	C14	1.512242
C13	C15	1.510285
C13	C16	1.481296
C13	H30	1.081004
C14	C15	1.477649
C14	H32	1.081831
C14	H31	1.081812
C15	H33	1.081592
C15	H34	1.081098
C16	C17	1.488676
C17	C18	1.408307
C17	C19	1.393945
C18	C20	1.392670
C19	C21	1.382238
C19	H35	1.081733
C20	C22	1.383343
C20	H36	1.080042
C21	C22	1.385974
C21	H38	1.081191
C22	H39	1.081976
C25	C27	1.390656
C26	C27	1.385079
C27	H41	1.078982
C28	H43	1.090343
C28	H44	1.090273
C28	H42	1.086673
C29	H46	1.090850
C29	H45	1.090704
C29	H47	1.086313

Total SCF energy

	Value	Units
Total Energy	-1782.70798627	Eh
Nuclear Repulsion	3148.34892515	Eh
Electronic Energy	-4931.05691142	Eh
One Electron Energy	-8700.94391490	Eh
Two Electron Energy	3769.88700348	Eh
Potential Energy	-3558.91357076	Eh
Kinetic Energy	1776.20558449	Eh
Virial Ratio	2.00366084
Dispersion correction	-0.027059240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.14288	-3.52143	2.62145
y	-16.35887	14.48680	-1.87207
z	-2.64025	2.11938	-0.52087
μ [Debye]			8.29420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70798627	Eh
Final Single Point Energy	-1782.73504551
Nuclear Repulsion	3148.34892515	Eh
Dispersion correction	-0.027059240	Eh

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