orthosulfamuron_CONF435_gas

Title:	orthosulfamuron_CONF435_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425899
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_CONF435_gas
S	1.525321	1.028469	1.953825
O	1.780153	2.433497	2.099902
O	1.281058	0.181424	3.097541
O	4.193629	1.089351	-1.253754
O	0.794362	1.805672	-0.880999
O	-5.737120	0.005976	-1.163913
O	-3.460657	-1.119654	2.723045
N	2.757288	0.434361	1.046460
N	2.877082	0.492973	-2.985710
N	0.145105	0.760673	1.036030
N	-1.329015	1.057812	-0.731376
N	-3.528250	0.532010	-0.950514
N	-2.377614	-0.041593	1.028315
C	2.692558	-0.809785	0.398661
C	2.962740	-0.896058	-0.974510
C	3.377029	0.322572	-1.738906
C	2.381325	-1.963689	1.112258
C	2.973593	-2.147546	-1.582825
C	2.359044	-3.192575	0.476250
C	2.669447	-3.294269	-0.870878
C	3.361145	1.616763	-3.758196
C	1.613739	-0.042696	-3.438059
C	-0.051513	1.254103	-0.219282
C	-2.454277	0.489393	-0.181099
C	-4.628116	-0.008200	-0.446970
C	-3.488858	-0.579878	1.519907
C	-4.679544	-0.595599	0.812355
C	-5.707945	0.610471	-2.447009
C	-2.243521	-1.100644	3.457195
H	3.267633	1.154528	0.539385
H	2.188933	-1.901805	2.173093
H	3.232115	-2.221321	-2.631776
H	2.125374	-4.080652	1.048302
H	2.684661	-4.258272	-1.360687
H	-0.642566	0.292228	1.493158
H	3.241832	1.394277	-4.818718
H	4.412402	1.797983	-3.556894
H	2.803818	2.528473	-3.527799
H	0.906691	0.772706	-3.607396
H	1.733066	-0.590982	-4.375250
H	1.174609	-0.709821	-2.703859
H	-5.582859	-1.030624	1.211097
H	-5.437461	1.665228	-2.391773
H	-6.717150	0.515136	-2.838432
H	-5.009489	0.106708	-3.115797
H	-2.460353	-1.601413	4.396392
H	-1.907137	-0.084235	3.665355
H	-1.446633	-1.637635	2.941104
H	-1.462950	1.442284	-1.654184

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	1.679005
S1	N8	1.641346
S1	O3	1.444035
S1	O2	1.435403
O4	C16	1.220720
O5	C23	1.207312
O6	C28	1.418662
O6	C25	1.320643
O7	C29	1.421534
O7	C26	1.318975
N8	C14	1.404184
N8	H30	1.017948
N9	C21	1.447051
N9	C22	1.444852
N9	C16	1.354069
N10	C23	1.363063
N10	H35	1.024125
N11	C23	1.390245
N11	C24	1.375543
N11	H49	1.008629
N12	C25	1.324798
N12	C24	1.321830
N13	C26	1.329013
N13	C24	1.323067
C14	C15	1.402155
C14	C17	1.391970
C15	C16	1.496996
C15	C18	1.391541
C17	C19	1.383894
C17	H31	1.079914
C18	C20	1.383599
C18	H32	1.082855
C19	C20	1.386162
C19	H33	1.081908
C20	H34	1.081409
C21	H38	1.093120
C21	H36	1.090157
C21	H37	1.085589
C22	H39	1.092462
C22	H40	1.092329
C22	H41	1.084869
C25	C27	1.390533
C26	C27	1.385139
C27	H42	1.078990
C28	H45	1.090365
C28	H43	1.090287
C28	H44	1.086644
C29	H48	1.090752
C29	H47	1.090675
C29	H46	1.086221

Total SCF energy

	Value	Units
Total Energy	-1799.99591351	Eh
Nuclear Repulsion	3202.58326769	Eh
Electronic Energy	-5002.57918120	Eh
One Electron Energy	-8833.15721364	Eh
Two Electron Energy	3830.57803244	Eh
Potential Energy	-3593.43682940	Eh
Kinetic Energy	1793.44091588	Eh
Virial Ratio	2.00365498
Dispersion correction	-0.028695202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.71307	1.37687	-2.33620
y	-6.79411	5.15912	-1.63498
z	-17.96751	16.03817	-1.92934
μ [Debye]			8.75108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99591351	Eh
Final Single Point Energy	-1800.02460871
Nuclear Repulsion	3202.58326769	Eh
Dispersion correction	-0.028695202	Eh

Report data

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