propyrisulfuron_CONF49_water

Title:	propyrisulfuron_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427839
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF49_water
Cl	-4.720000	-0.788478	-1.875735
S	-2.055102	-1.315444	0.451435
O	-2.751255	-2.420150	-0.163992
O	-1.982203	-1.218595	1.894794
O	-0.893648	-1.208360	-2.255065
O	2.911607	-1.291099	2.733905
O	5.753216	-0.774580	-0.900171
N	-2.228863	1.379677	0.073295
N	-1.206109	1.645035	0.871998
N	-3.893244	1.663141	-1.374282
N	-0.470081	-1.282280	-0.026347
N	1.257312	-1.130896	-1.567072
N	2.063184	-1.218967	0.611851
N	3.500016	-0.951352	-1.241094
C	-2.718208	0.132287	-0.217786
C	-0.884417	2.904364	0.985393
C	0.258017	3.243228	1.895570
C	-2.966666	2.276288	-0.645328
C	1.449674	2.295820	1.810021
C	-1.589906	3.935674	0.305607
C	-2.633533	3.631415	-0.510352
C	-3.734996	0.367775	-1.124435
C	2.122507	2.298224	0.446661
C	-0.095295	-1.212925	-1.341671
C	2.313770	-1.097242	-0.680945
C	3.108998	-1.174082	1.431440
C	4.533351	-0.912088	-0.411144
C	4.403415	-1.013878	0.969721
C	1.591198	-1.526253	3.218339
C	5.928726	-0.681814	-2.312773
H	0.582065	4.262486	1.677288
H	-0.124759	3.262471	2.920340
H	1.133676	1.284379	2.069394
H	2.168739	2.597221	2.573919
H	-1.280124	4.961371	0.444374
H	-3.191479	4.382160	-1.050645
H	3.032429	1.696546	0.456985
H	1.470620	1.900432	-0.332779
H	2.409481	3.308802	0.150265
H	1.511850	-1.055923	-2.543228
H	5.254348	-0.982974	1.633993
H	0.923935	-0.690940	3.003085
H	1.686671	-1.623444	4.295789
H	1.170619	-2.447211	2.815021
H	7.000165	-0.593964	-2.468489
H	5.433654	0.197585	-2.722858
H	5.565203	-1.572852	-2.823016
H	0.270096	-1.239488	0.688584

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.694581
S2	C15	1.727279
S2	N11	1.655798
S2	O4	1.448440
S2	O3	1.443522
O5	C24	1.213127
O6	C29	1.425992
O6	C26	1.322525
O7	C30	1.426483
O7	C27	1.321411
N8	C15	1.371192
N8	C18	1.365534
N8	N9	1.324525
N9	C16	1.304704
N10	C18	1.328860
N10	C22	1.328698
N11	C24	1.369435
N11	H48	1.029961
N12	C25	1.379296
N12	C24	1.373710
N12	H40	1.011579
N13	C26	1.329461
N13	C25	1.322472
N14	C27	1.325949
N14	C25	1.319936
C15	C22	1.382507
C16	C17	1.499469
C16	C20	1.422471
C17	C19	1.524778
C17	H32	1.094094
C17	H31	1.091577
C18	C21	1.401986
C19	C23	1.520349
C19	H34	1.091530
C19	H33	1.090936
C20	C21	1.359235
C20	H35	1.080405
C21	H36	1.080203
C23	H39	1.091546
C23	H38	1.091202
C23	H37	1.090908
C26	C28	1.383606
C27	C28	1.390695
C28	H41	1.079953
C29	H42	1.090560
C29	H44	1.089824
C29	H43	1.086029
C30	H46	1.089316
C30	H47	1.089241
C30	H45	1.086253

Solvation input


CPCM Dielectric	-0.05327312Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2238.49924959	Eh
Nuclear Repulsion	3593.68411320	Eh
Electronic Energy	-5832.18336278	Eh
One Electron Energy	-10219.33243565	Eh
Two Electron Energy	4387.14907287	Eh
Potential Energy	-4469.93556315	Eh
Kinetic Energy	2231.43631356	Eh
Virial Ratio	2.00316520
Dispersion correction	-0.031181829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.31027	-36.03175	4.27852
y	17.54099	-13.85516	3.68583
z	13.02404	-12.01258	1.01146
μ [Debye]			14.58249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.49924959	Eh
Final Single Point Energy	-2238.53043142
CPCM Dielectric	-0.05327312	Eh
Nuclear Repulsion	3593.6841132	Eh
Dispersion correction	-0.031181829	Eh

Report data

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