primisulfuron_CONF89_gas

Title:	primisulfuron_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425669
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_CONF89_gas
S	-2.442336	-0.101478	-1.665582
F	0.314467	4.285806	0.849817
F	0.354247	3.335077	-1.094200
F	7.017608	-1.574256	0.379233
F	5.252288	-2.432680	1.291054
O	-2.779345	-0.586480	-2.977511
O	-2.706375	1.266209	-1.274579
O	-3.608042	1.215959	2.026274
O	-1.541721	0.652948	1.386794
O	-0.677013	-2.507974	-1.862799
O	1.843582	2.809251	0.471987
O	5.258357	-0.335560	0.553381
N	-0.796650	-0.280072	-1.412101
N	1.184339	-1.474076	-1.129340
N	1.479820	0.700653	-0.349427
N	3.211194	-0.899465	-0.293102
C	-3.192095	-1.184491	-0.467675
C	-3.362324	-0.783364	0.857322
C	-3.709038	-2.385844	-0.922668
C	-4.078224	-1.607721	1.714832
C	-4.395040	-3.211174	-0.045105
C	-4.583683	-2.819629	1.268746
C	-2.725362	0.444146	1.421346
C	-0.159491	-1.483841	-1.500474
C	1.974674	-0.508296	-0.570255
C	2.292392	1.581367	0.209687
C	3.998168	0.000881	0.256906
C	3.602752	1.296506	0.549431
C	-3.115952	2.410227	2.627393
C	0.520893	3.128242	0.219149
C	5.686931	-1.624170	0.314310
H	-3.578922	-2.672465	-1.955682
H	-0.301374	0.509304	-0.998410
H	-4.233103	-1.308226	2.742583
H	-4.789404	-4.154579	-0.396330
H	-5.129524	-3.455116	1.952952
H	1.630385	-2.374111	-1.228684
H	4.258857	2.021130	1.005955
H	-2.374446	2.196543	3.397062
H	-3.978617	2.893937	3.075521
H	-2.676424	3.073051	1.882139
H	-0.182383	2.375333	0.574270
H	5.367264	-2.015176	-0.652057

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	1.780460
S1	N13	1.674643
S1	O7	1.446778
S1	O6	1.438735
F2	C30	1.334282
F3	C30	1.339939
F4	C31	1.333195
F5	C31	1.340385
O8	C29	1.424701
O8	C23	1.319378
O9	C23	1.202413
O10	C24	1.203311
O11	C30	1.383903
O11	C26	1.333391
O12	C31	1.378893
O12	C27	1.337597
N13	C24	1.364859
N13	H33	1.019585
N14	C24	1.394172
N14	C25	1.367456
N14	H37	1.009400
N15	C25	1.324841
N15	C26	1.322323
N16	C25	1.326201
N16	C27	1.316229
C17	C18	1.394811
C17	C19	1.384737
C18	C23	1.493528
C18	C20	1.388309
C19	C21	1.386321
C19	H32	1.079907
C20	C22	1.386796
C20	H34	1.081645
C21	C22	1.383871
C21	H35	1.081154
C22	H36	1.081630
C26	C28	1.383335
C27	C28	1.385846
C28	H38	1.078873
C29	H41	1.089919
C29	H39	1.089900
C29	H40	1.085811
C30	H42	1.089761
C31	H43	1.090384

Total SCF energy

	Value	Units
Total Energy	-2122.24316122	Eh
Nuclear Repulsion	3571.81546355	Eh
Electronic Energy	-5694.05862477	Eh
One Electron Energy	-10025.54350001	Eh
Two Electron Energy	4331.48487524	Eh
Potential Energy	-4237.36090049	Eh
Kinetic Energy	2115.11773927	Eh
Virial Ratio	2.00336881
Dispersion correction	-0.024774197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.27912	27.04801	-0.23110
y	-5.95647	5.39095	-0.56553
z	7.78049	-5.98912	1.79137
μ [Debye]			4.81082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.24316122	Eh
Final Single Point Energy	-2122.26793541
Nuclear Repulsion	3571.81546355	Eh
Dispersion correction	-0.024774197	Eh

Report data

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