primisulfuron_CONF89_water

Title:	primisulfuron_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425611
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_water
S	-2.394900	-0.157821	-1.660814
F	0.346866	4.281201	0.906926
F	0.063758	3.154461	-0.913701
F	7.097830	-1.466031	0.338979
F	5.354118	-2.387819	1.220530
O	-2.671340	-0.654128	-2.991271
O	-2.683708	1.225467	-1.333680
O	-3.609342	1.257804	1.943850
O	-1.547316	0.584310	1.402002
O	-0.649451	-2.529731	-1.843146
O	1.857827	2.832204	0.376714
O	5.303942	-0.279638	0.506613
N	-0.766190	-0.317409	-1.354038
N	1.194498	-1.526042	-1.023793
N	1.487353	0.675005	-0.317104
N	3.237492	-0.901693	-0.258696
C	-3.215727	-1.200959	-0.488001
C	-3.404073	-0.779236	0.830553
C	-3.769847	-2.384972	-0.946613
C	-4.160419	-1.571984	1.681186
C	-4.504465	-3.176454	-0.075745
C	-4.699593	-2.770150	1.232680
C	-2.743722	0.432809	1.397418
C	-0.118990	-1.518428	-1.436052
C	1.992377	-0.532528	-0.513573
C	2.313472	1.587868	0.166304
C	4.031570	0.031980	0.220708
C	3.636507	1.337148	0.462422
C	-3.083733	2.421907	2.594776
C	0.497049	3.071509	0.357128
C	5.766577	-1.557255	0.248338
H	-3.646153	-2.695130	-1.973434
H	-0.284812	0.467781	-0.908488
H	-4.316749	-1.267190	2.706919
H	-4.929599	-4.104486	-0.430799
H	-5.277099	-3.381736	1.911647
H	1.647024	-2.425171	-1.129309
H	4.301851	2.089387	0.858268
H	-2.391287	2.152219	3.390476
H	-3.940504	2.936758	3.017220
H	-2.587292	3.077983	1.879987
H	-0.084585	2.331904	0.905377
H	5.478722	-1.948105	-0.725315

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	1.771266
S1	N13	1.665015
S1	O7	1.450487
S1	O6	1.446671
F2	C30	1.337231
F3	C30	1.345224
F4	C31	1.337450
F5	C31	1.343546
O8	C29	1.433564
O8	C23	1.314725
O9	C23	1.205969
O10	C24	1.212373
O11	C30	1.381799
O11	C26	1.341736
O12	C31	1.383128
O12	C27	1.340812
N13	C24	1.366763
N13	H33	1.023114
N14	C24	1.376687
N14	C25	1.372591
N14	H37	1.012100
N15	C25	1.323550
N15	C26	1.322677
N16	C25	1.323464
N16	C27	1.316105
C17	C18	1.397107
C17	C19	1.385374
C18	C23	1.492130
C18	C20	1.387114
C19	C21	1.387270
C19	H32	1.079750
C20	C22	1.388333
C20	H34	1.081419
C21	C22	1.383884
C21	H35	1.080762
C22	H36	1.080993
C26	C28	1.378756
C27	C28	1.384906
C28	H38	1.079463
C29	H41	1.089868
C29	H39	1.088739
C29	H40	1.085167
C30	H42	1.088986
C31	H43	1.087945

Solvation input


CPCM Dielectric	-0.05103522Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2122.26410816	Eh
Nuclear Repulsion	3575.73611272	Eh
Electronic Energy	-5698.00022088	Eh
One Electron Energy	-10034.32753569	Eh
Two Electron Energy	4336.32731480	Eh
Potential Energy	-4237.30850660	Eh
Kinetic Energy	2115.04439844	Eh
Virial Ratio	2.00341350
Dispersion correction	-0.024906348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.27671	27.39463	0.11792
y	-5.73407	4.99546	-0.73861
z	7.76893	-4.88169	2.88724
μ [Debye]			7.58103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26410816	Eh
Final Single Point Energy	-2122.28901451
CPCM Dielectric	-0.05103522	Eh
Nuclear Repulsion	3575.73611272	Eh
Dispersion correction	-0.024906348	Eh

Report data

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