cinosulfuron_CONF107_gas

Title:	cinosulfuron_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426913
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_CONF107_gas
S	-2.119822	-0.933859	0.861943
O	-0.639125	1.523939	0.289028
O	-1.662041	-0.520884	2.171021
O	-3.091219	-1.989502	0.726857
O	-1.857517	3.085200	2.390535
O	-1.645351	-1.861885	-1.944758
O	5.082714	-1.459679	-2.472590
O	3.320937	-0.277880	1.485333
N	-0.702617	-1.370660	0.072471
N	0.602233	-1.797275	-1.815613
N	1.956844	-1.033594	-0.093328
N	2.836641	-1.649604	-2.191380
N	4.271837	-0.863995	-0.493453
C	-2.697217	0.466371	-0.052247
C	-1.907680	1.613739	-0.149121
C	-3.968727	0.419023	-0.604935
C	-2.433046	2.732274	-0.786237
C	-0.027517	2.596061	0.982233
C	-4.482067	1.537531	-1.234953
C	-3.711112	2.688874	-1.314768
C	-0.518386	2.690341	2.407741
C	-0.677381	-1.681387	-1.256007
C	1.832528	-1.478869	-1.331377
C	-2.554990	2.778089	3.566498
C	4.021933	-1.329398	-1.712418
C	3.203222	-0.737691	0.262044
C	4.909890	-1.946639	-3.795745
C	4.622674	0.046336	1.956940
H	-4.546755	-0.491347	-0.536351
H	-1.847945	3.636809	-0.877778
H	0.173847	-1.100461	0.526206
H	-0.164417	3.549228	0.461733
H	1.039333	2.369830	0.979808
H	-5.472855	1.509432	-1.665867
H	-4.105596	3.567929	-1.807310
H	-0.387205	1.716366	2.894815
H	0.112062	3.414954	2.948224
H	0.590198	-2.089987	-2.781447
H	-3.588083	3.093003	3.426626
H	-2.544209	1.703408	3.775885
H	-2.151605	3.305896	4.440242
H	5.904846	-1.966944	-4.231321
H	4.265985	-1.293007	-4.384103
H	4.486817	-2.951075	-3.802473
H	5.280121	-0.822536	1.948807
H	4.484437	0.391366	2.977709
H	5.081489	0.833807	1.359512

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	1.769116
S1	N9	1.680039
S1	O3	1.446996
S1	O4	1.440917
O2	C18	1.415642
O2	C15	1.345091
O5	C24	1.401312
O5	C21	1.396238
O6	C22	1.201634
O7	C27	1.420471
O7	C25	1.311522
O8	C28	1.421987
O8	C26	1.312143
N9	C22	1.364567
N9	H31	1.023265
N10	C22	1.401428
N10	C23	1.359961
N10	H38	1.009287
N11	C26	1.329401
N11	C23	1.321548
N12	C23	1.333041
N12	C25	1.317897
N13	C25	1.328506
N13	C26	1.314788
C14	C15	1.396140
C14	C16	1.387243
C15	C17	1.390341
C16	C19	1.382570
C16	H29	1.080552
C17	C20	1.383720
C17	H30	1.081160
C18	C21	1.510601
C18	H32	1.094618
C18	H33	1.090576
C19	C20	1.387924
C19	H34	1.080804
C20	H35	1.082106
C21	H37	1.102112
C21	H36	1.096849
C24	H41	1.097601
C24	H40	1.094942
C24	H39	1.089044
C27	H43	1.089960
C27	H44	1.089921
C27	H42	1.086313
C28	H47	1.089744
C28	H45	1.089606
C28	H46	1.086335

Total SCF energy

	Value	Units
Total Energy	-1781.71901027	Eh
Nuclear Repulsion	3064.51701576	Eh
Electronic Energy	-4846.23602603	Eh
One Electron Energy	-8536.12814991	Eh
Two Electron Energy	3689.89212388	Eh
Potential Energy	-3557.08750736	Eh
Kinetic Energy	1775.36849709	Eh
Virial Ratio	2.00357701
Dispersion correction	-0.025404769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.14454	-3.86756	2.27698
y	17.40938	-15.88031	1.52907
z	6.35323	-7.03531	-0.68208
μ [Debye]			7.18385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71901027	Eh
Final Single Point Energy	-1781.74441504
Nuclear Repulsion	3064.51701576	Eh
Dispersion correction	-0.025404769	Eh

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