primisulfuron_CONF94_gas

Title:	primisulfuron_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425664
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_CONF94_gas
S	-2.486490	0.076878	-1.500248
F	0.419613	4.111330	1.394408
F	0.340300	3.422030	-0.655965
F	7.090228	-1.564059	-0.275220
F	5.380039	-2.563415	0.596287
O	-2.899977	-0.230554	-2.843653
O	-2.722785	1.378543	-0.914572
O	-3.428960	0.881278	2.397999
O	-1.406308	0.422487	1.565584
O	-0.735578	-2.267426	-2.137289
O	1.921561	2.708023	0.735724
O	5.340880	-0.381118	0.170808
N	-0.829554	-0.126929	-1.368021
N	1.166655	-1.328201	-1.380869
N	1.509190	0.724104	-0.335377
N	3.244512	-0.848518	-0.611315
C	-3.169809	-1.159193	-0.416732
C	-3.259632	-0.940727	0.958133
C	-3.720179	-2.289319	-0.998010
C	-3.929017	-1.874330	1.737431
C	-4.359573	-3.226022	-0.200795
C	-4.468150	-3.015493	1.162641
C	-2.585911	0.203089	1.643032
C	-0.198229	-1.299389	-1.666301
C	1.991048	-0.437894	-0.750758
C	2.355011	1.531581	0.281777
C	4.063365	-0.021872	0.003781
C	3.685629	1.218730	0.492964
C	-2.900869	1.991014	3.118680
C	0.586301	3.047251	0.606567
C	5.758108	-1.617580	-0.274626
H	-3.652988	-2.433559	-2.066214
H	-0.309083	0.600957	-0.879088
H	-4.021485	-1.716283	2.803411
H	-4.781214	-4.113388	-0.652266
H	-4.978115	-3.737827	1.785553
H	1.606492	-2.201616	-1.630965
H	4.369438	1.882877	0.998206
H	-2.524726	2.755943	2.439669
H	-2.101238	1.689169	3.794530
H	-3.730181	2.394455	3.691300
H	-0.094800	2.249503	0.902335
H	5.386825	-1.867674	-1.268865

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	1.780113
S1	N13	1.674652
S1	O7	1.446784
S1	O6	1.438827
F2	C30	1.334445
F3	C30	1.339762
F4	C31	1.333195
F5	C31	1.340160
O8	C29	1.424702
O8	C23	1.319336
O9	C23	1.202330
O10	C24	1.203191
O11	C30	1.383718
O11	C26	1.333403
O12	C31	1.378887
O12	C27	1.337535
N13	C24	1.364626
N13	H33	1.019688
N14	C24	1.394708
N14	C25	1.367227
N14	H37	1.009385
N15	C25	1.324752
N15	C26	1.322237
N16	C25	1.326359
N16	C27	1.316133
C17	C18	1.395009
C17	C19	1.384910
C18	C23	1.493754
C18	C20	1.388163
C19	C21	1.386286
C19	H32	1.079991
C20	C22	1.386831
C20	H34	1.081593
C21	C22	1.383860
C21	H35	1.081215
C22	H36	1.081596
C26	C28	1.383120
C27	C28	1.386030
C28	H38	1.078868
C29	H39	1.089796
C29	H40	1.089630
C29	H41	1.085549
C30	H42	1.089853
C31	H43	1.090371

Total SCF energy

	Value	Units
Total Energy	-2122.24316177	Eh
Nuclear Repulsion	3570.99893224	Eh
Electronic Energy	-5693.24209401	Eh
One Electron Energy	-10023.91859703	Eh
Two Electron Energy	4330.67650302	Eh
Potential Energy	-4237.36237304	Eh
Kinetic Energy	2115.11921128	Eh
Virial Ratio	2.00336811
Dispersion correction	-0.024749978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.83533	26.70274	-0.13259
y	-7.11890	6.32765	-0.79126
z	8.61987	-6.91163	1.70824
μ [Debye]			4.79704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.24316177	Eh
Final Single Point Energy	-2122.26791175
Nuclear Repulsion	3570.99893224	Eh
Dispersion correction	-0.024749978	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License