cinosulfuron_CONF85_gas

Title:	cinosulfuron_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426829
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF85_gas
S	-2.054162	-0.709229	-1.864921
O	-0.984058	1.656024	-0.492034
O	-2.907905	-1.843286	-2.113343
O	-1.474344	0.039916	-2.958118
O	0.643200	1.162383	1.856840
O	-1.772665	-2.148099	0.796432
O	4.788969	-1.065169	2.022268
O	3.270100	0.512020	-1.842385
N	-0.717519	-1.189767	-0.985981
N	0.474069	-1.918483	0.866682
N	1.845554	-0.720901	-0.575062
N	2.629502	-1.530442	1.485709
N	4.051786	-0.256093	0.093410
C	-2.925768	0.395512	-0.788854
C	-2.298253	1.531007	-0.261521
C	-4.271354	0.156368	-0.566824
C	-3.068799	2.437776	0.460123
C	-0.219311	2.630660	0.184410
C	-5.026440	1.058757	0.163608
C	-4.420461	2.199265	0.660369
C	-0.039290	2.365867	1.664541
C	-0.773182	-1.770314	0.246858
C	1.683241	-1.364235	0.571461
C	0.757684	0.829321	3.214048
C	3.784922	-0.955859	1.182122
C	3.042654	-0.174072	-0.748188
C	4.599852	-1.803906	3.217548
C	2.234098	0.622126	-2.811864
H	-4.722871	-0.740409	-0.966511
H	-2.633785	3.340495	0.865541
H	0.182064	-0.797512	-1.280822
H	-0.635635	3.634196	0.043465
H	0.753339	2.616272	-0.308265
H	-6.076258	0.871353	0.338045
H	-5.000541	2.919952	1.221513
H	0.523064	3.217198	2.080290
H	-1.008576	2.350745	2.182633
H	0.425491	-2.376803	1.764283
H	1.312686	-0.104533	3.283780
H	1.301930	1.594882	3.781599
H	-0.222695	0.690429	3.685869
H	5.557161	-1.778979	3.730851
H	4.320920	-2.838274	3.016277
H	3.836068	-1.355312	3.853887
H	1.344581	1.111287	-2.413205
H	1.946489	-0.351278	-3.210154
H	2.648630	1.227351	-3.612811

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	C14	1.771460
S1	N9	1.670349
S1	O4	1.446543
S1	O3	1.441068
O2	C18	1.411499
O2	C15	1.340102
O5	C24	1.402159
O5	C21	1.396834
O6	C22	1.201549
O7	C27	1.417812
O7	C25	1.313737
O8	C28	1.423135
O8	C26	1.311381
N9	C22	1.363827
N9	H31	1.024717
N10	C22	1.400632
N10	C23	1.362514
N10	H38	1.009012
N11	C26	1.327420
N11	C23	1.324666
N12	C23	1.326229
N12	C25	1.325634
N13	C25	1.321432
N13	C26	1.316572
C14	C15	1.400430
C14	C16	1.384590
C15	C17	1.391669
C16	C19	1.384916
C16	H29	1.080660
C17	C20	1.387075
C17	H30	1.080973
C18	C21	1.514368
C18	H32	1.095571
C18	H33	1.090405
C19	C20	1.383741
C19	H34	1.080586
C20	H35	1.082019
C21	H36	1.101750
C21	H37	1.099165
C24	H40	1.097452
C24	H41	1.096836
C24	H39	1.088565
C27	H44	1.090656
C27	H43	1.090060
C27	H42	1.086527
C28	H45	1.090618
C28	H46	1.090353
C28	H47	1.086117

Total SCF energy

	Value	Units
Total Energy	-1781.71833926	Eh
Nuclear Repulsion	3174.60328492	Eh
Electronic Energy	-4956.32162418	Eh
One Electron Energy	-8755.20487297	Eh
Two Electron Energy	3798.88324879	Eh
Potential Energy	-3557.08074325	Eh
Kinetic Energy	1775.36240400	Eh
Virial Ratio	2.00358008
Dispersion correction	-0.029651914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.92850	-3.44151	0.48700
y	13.11706	-11.50032	1.61674
z	16.79167	-14.53549	2.25618
μ [Debye]			7.16289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71833926	Eh
Final Single Point Energy	-1781.74799117
Nuclear Repulsion	3174.60328492	Eh
Dispersion correction	-0.029651914	Eh

Report data

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