primisulfuron_CONF88_gas

Title:	primisulfuron_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425670
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F4N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
primisulfuron_CONF88_gas
S	-2.396491	-0.217334	-1.699474
F	0.336537	4.301515	0.741104
F	0.316483	3.223040	-1.134927
F	7.071712	-1.524644	0.445055
F	5.339381	-2.363534	1.433433
O	-2.662335	-0.797298	-2.989072
O	-2.672333	1.175570	-1.423074
O	-3.779394	1.410704	1.740154
O	-1.672652	0.774287	1.346465
O	-0.635004	-2.629866	-1.667229
O	1.862020	2.810429	0.411959
O	5.299680	-0.302090	0.602015
N	-0.768022	-0.382076	-1.341149
N	1.208727	-1.556185	-0.950387
N	1.497267	0.657877	-0.288048
N	3.243085	-0.924929	-0.177991
C	-3.217701	-1.205111	-0.468073
C	-3.460145	-0.699221	0.808497
C	-3.711039	-2.440432	-0.853571
C	-4.222856	-1.453097	1.689345
C	-4.446983	-3.193273	0.048184
C	-4.705850	-2.697918	1.314350
C	-2.857802	0.576964	1.299248
C	-0.126822	-1.586848	-1.348381
C	1.999364	-0.556691	-0.455592
C	2.313759	1.572641	0.207636
C	4.032228	0.008536	0.309729
C	3.631983	1.315450	0.538300
C	-3.329001	2.669261	2.233404
C	0.529618	3.104861	0.182751
C	5.740760	-1.594519	0.411996
H	-3.524664	-2.808139	-1.851757
H	-0.290221	0.432542	-0.957766
H	-4.433556	-1.071647	2.679375
H	-4.824919	-4.162151	-0.247456
H	-5.290469	-3.277415	2.015944
H	1.658212	-2.458518	-1.001990
H	4.290440	2.068235	0.942851
H	-2.641171	2.551677	3.070713
H	-4.220093	3.194283	2.563596
H	-2.840716	3.244904	1.446765
H	-0.156337	2.373703	0.610403
H	5.405679	-2.032693	-0.528434

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	C17	1.779449
S1	N13	1.675544
S1	O7	1.446605
S1	O6	1.438782
F2	C30	1.334548
F3	C30	1.340025
F4	C31	1.333195
F5	C31	1.340083
O8	C29	1.424821
O8	C23	1.318655
O9	C23	1.202392
O10	C24	1.203245
O11	C30	1.383662
O11	C26	1.333392
O12	C31	1.378779
O12	C27	1.337294
N13	C24	1.364795
N13	H33	1.019254
N14	C24	1.393926
N14	C25	1.367083
N14	H37	1.009408
N15	C25	1.324895
N15	C26	1.322556
N16	C25	1.326463
N16	C27	1.316045
C17	C18	1.394394
C17	C19	1.384922
C18	C23	1.494089
C18	C20	1.387786
C19	C21	1.386198
C19	H32	1.079963
C20	C22	1.386897
C20	H34	1.081692
C21	C22	1.384039
C21	H35	1.081186
C22	H36	1.081587
C26	C28	1.383185
C27	C28	1.385808
C28	H38	1.078848
C29	H41	1.090224
C29	H39	1.089964
C29	H40	1.085689
C30	H42	1.089960
C31	H43	1.090268

Total SCF energy

	Value	Units
Total Energy	-2122.24314865	Eh
Nuclear Repulsion	3565.81701663	Eh
Electronic Energy	-5688.06016528	Eh
One Electron Energy	-10013.57060237	Eh
Two Electron Energy	4325.51043709	Eh
Potential Energy	-4237.36177982	Eh
Kinetic Energy	2115.11863117	Eh
Virial Ratio	2.00336838
Dispersion correction	-0.024676010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.16678	27.82949	-0.33729
y	-5.06774	4.66926	-0.39848
z	7.10320	-5.34386	1.75934
μ [Debye]			4.66461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.24314865	Eh
Final Single Point Energy	-2122.26782466
Nuclear Repulsion	3565.81701663	Eh
Dispersion correction	-0.024676010	Eh

Report data

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