orthosulfamuron_CONF436_gas

Title:	orthosulfamuron_CONF436_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425898
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_CONF436_gas
S	1.527978	0.965527	1.960587
O	1.761026	2.371030	2.136888
O	1.296780	0.089925	3.085381
O	4.198336	1.129153	-1.249618
O	0.782453	1.793399	-0.856616
O	-5.769874	0.066978	-1.098010
O	-3.453115	-1.187289	2.724899
N	2.769966	0.410875	1.042265
N	2.880142	0.546493	-2.985016
N	0.151430	0.696914	1.037321
N	-1.340088	1.043279	-0.707092
N	-3.549978	0.554423	-0.906279
N	-2.378629	-0.085405	1.039907
C	2.729173	-0.822898	0.372415
C	2.999604	-0.879807	-1.002040
C	3.390616	0.359699	-1.745115
C	2.442216	-1.995021	1.066155
C	3.033754	-2.119822	-1.632404
C	2.443015	-3.212787	0.408659
C	2.752491	-3.284595	-0.940580
C	3.340656	1.692621	-3.738798
C	1.625465	-0.004603	-3.442464
C	-0.057681	1.224834	-0.202134
C	-2.465494	0.477002	-0.154502
C	-4.650305	0.018365	-0.399258
C	-3.490760	-0.618394	1.535510
C	-4.691938	-0.598909	0.846050
C	-5.752547	0.705587	-2.364632
C	-2.225179	-1.203859	3.440840
H	3.265079	1.150318	0.548240
H	2.250283	-1.955720	2.128140
H	3.291474	-2.169777	-2.682932
H	2.227698	-4.115129	0.965407
H	2.785421	-4.239209	-1.447620
H	-0.633394	0.220385	1.490922
H	4.389199	1.889427	-3.537996
H	2.767576	2.589552	-3.489817
H	3.221211	1.487324	-4.802757
H	1.201428	-0.692381	-2.718510
H	0.902846	0.800305	-3.595230
H	1.751501	-0.534320	-4.389426
H	-5.596021	-1.029367	1.248037
H	-6.769636	0.636668	-2.740961
H	-5.073745	0.209393	-3.058824
H	-5.464384	1.754139	-2.285708
H	-1.870058	-0.197834	3.667865
H	-1.444432	-1.740366	2.900055
H	-2.435803	-1.723556	4.371177
H	-1.481502	1.452504	-1.618074

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	1.679124
S1	N8	1.641185
S1	O3	1.444054
S1	O2	1.435560
O4	C16	1.220651
O5	C23	1.207244
O6	C28	1.418610
O6	C25	1.320626
O7	C29	1.421504
O7	C26	1.318979
N8	C14	1.404478
N8	H30	1.017828
N9	C21	1.447021
N9	C22	1.444708
N9	C16	1.353821
N10	C23	1.363333
N10	H35	1.024101
N11	C23	1.390148
N11	C24	1.375705
N11	H49	1.008638
N12	C25	1.324820
N12	C24	1.321843
N13	C26	1.329111
N13	C24	1.323050
C14	C15	1.401962
C14	C17	1.391938
C15	C16	1.497139
C15	C18	1.391460
C17	C19	1.383928
C17	H31	1.079905
C18	C20	1.383628
C18	H32	1.082832
C19	C20	1.386138
C19	H33	1.081920
C20	H34	1.081417
C21	H37	1.093114
C21	H38	1.090148
C21	H36	1.085586
C22	H40	1.092425
C22	H41	1.092347
C22	H39	1.084876
C25	C27	1.390522
C26	C27	1.385122
C27	H42	1.079006
C28	H44	1.090359
C28	H45	1.090288
C28	H43	1.086666
C29	H47	1.090804
C29	H46	1.090751
C29	H48	1.086266

Total SCF energy

	Value	Units
Total Energy	-1799.99594657	Eh
Nuclear Repulsion	3199.16695692	Eh
Electronic Energy	-4999.16290349	Eh
One Electron Energy	-8826.33946167	Eh
Two Electron Energy	3827.17655818	Eh
Potential Energy	-3593.43589575	Eh
Kinetic Energy	1793.43994917	Eh
Virial Ratio	2.00365554
Dispersion correction	-0.028617217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.67650	1.34555	-2.33095
y	-6.39307	4.79586	-1.59722
z	-18.01212	16.07053	-1.94160
μ [Debye]			8.71441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99594657	Eh
Final Single Point Energy	-1800.02456379
Nuclear Repulsion	3199.16695692	Eh
Dispersion correction	-0.028617217	Eh

Report data

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