prosulfuron_CONF476_water

Title:	prosulfuron_CONF476_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427009
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF476_water
S	0.613172	-0.231878	1.016118
F	4.758959	-4.005118	-0.153395
F	4.587896	-3.161707	-2.125611
F	2.829977	-3.836534	-1.091033
O	0.816508	-1.605169	0.604275
O	0.402440	0.046494	2.426618
O	-0.156735	0.026575	-1.845450
O	-4.457813	1.244310	2.564729
N	-0.776833	0.368321	0.310099
N	-2.288412	0.644004	-1.436613
N	-4.526309	1.076174	-1.387522
N	-3.314992	0.950950	0.621892
N	-5.626039	1.367262	0.673752
C	2.861200	0.448335	-0.530231
C	2.999604	-0.902779	-1.179788
C	1.897310	0.830535	0.409343
C	3.838028	-1.841287	-0.309775
C	3.812471	1.411827	-0.868516
C	1.880449	2.109010	0.966832
C	4.001312	-3.204751	-0.918206
C	3.807112	2.682634	-0.322822
C	2.832932	3.038143	0.598417
C	-1.008660	0.317264	-1.033246
C	-3.412220	0.898425	-0.699385
C	-5.611010	1.306039	-0.650884
C	-4.451067	1.183612	1.255109
C	-6.898455	1.470064	-1.371533
C	-3.230427	1.055170	3.272694
H	2.031330	-1.337650	-1.404659
H	3.504086	-0.749556	-2.134254
H	4.833396	-1.420098	-0.153581
H	3.386975	-1.965995	0.675045
H	4.575531	1.148856	-1.590094
H	1.123961	2.391586	1.685941
H	4.563510	3.396378	-0.619359
H	2.814242	4.028364	1.030971
H	-1.565315	0.606700	0.926751
H	-2.424713	0.622357	-2.439421
H	-6.764829	2.046340	-2.284747
H	-7.272579	0.485967	-1.662546
H	-7.648809	1.944404	-0.745355
H	-3.482400	1.146596	4.324722
H	-2.500166	1.821070	3.013466
H	-2.815703	0.063943	3.091940

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	C16	1.773671
S1	N9	1.670573
S1	O6	1.453069
S1	O5	1.448064
F2	C20	1.341474
F3	C20	1.343041
F4	C20	1.342030
O7	C23	1.212416
O8	C28	1.429498
O8	C26	1.311043
N9	C23	1.364158
N9	H37	1.028974
N10	C23	1.381025
N10	C24	1.367911
N10	H38	1.012260
N11	C25	1.331184
N11	C24	1.321485
N12	C24	1.325890
N12	C26	1.321273
N13	C25	1.326135
N13	C26	1.323731
C14	C15	1.505520
C14	C16	1.399271
C14	C18	1.395590
C15	C17	1.529926
C15	H30	1.090406
C15	H29	1.085004
C16	C19	1.394839
C17	C20	1.501960
C17	H31	1.092041
C17	H32	1.090354
C18	C21	1.383026
C18	H33	1.082631
C19	C22	1.380667
C19	H34	1.081314
C21	C22	1.387117
C21	H35	1.081435
C22	H36	1.080736
C25	C27	1.484505
C27	H40	1.092293
C27	H39	1.088076
C27	H41	1.086337
C28	H44	1.089587
C28	H43	1.089533
C28	H42	1.085639

Solvation input


CPCM Dielectric	-0.04589806Eh
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	-1853.88291867	Eh
Nuclear Repulsion	2962.36764248	Eh
Electronic Energy	-4816.25056115	Eh
One Electron Energy	-8436.95713223	Eh
Two Electron Energy	3620.70657108	Eh
Potential Energy	-3701.28225962	Eh
Kinetic Energy	1847.39934095	Eh
Virial Ratio	2.00350957
Dispersion correction	-0.023594242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.52980	18.00194	-0.52786
y	24.01862	-20.75057	3.26805
z	4.84978	-4.98279	-0.13301
μ [Debye]			8.42117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88291867	Eh
Final Single Point Energy	-1853.90651291
CPCM Dielectric	-0.04589806	Eh
Nuclear Repulsion	2962.36764248	Eh
Dispersion correction	-0.023594242	Eh

Report data

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