pyrazosulfuron_CONF41_water

Title:	pyrazosulfuron_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426435
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
pyrazosulfuron_CONF41_water
S	1.744782	-1.137937	1.449465
O	1.741862	-0.132126	2.486287
O	2.118025	-2.493320	1.784061
O	2.324378	2.873654	-0.916998
O	0.937234	1.790899	0.470236
O	0.692007	-2.610361	-0.832387
O	-3.043787	1.520358	2.065929
O	-5.557312	-0.045318	-1.507334
N	3.725954	-1.326489	-0.464331
N	0.219475	-1.120642	0.811893
N	4.363947	-0.634836	-1.397952
N	-1.362300	-1.679401	-0.795820
N	-2.179589	-0.065612	0.662600
N	-3.456946	-0.874561	-1.150280
C	2.761012	-0.589413	0.116526
C	2.784535	0.663009	-0.482621
C	3.814822	0.561346	-1.422479
C	4.123720	-2.706894	-0.240694
C	1.909888	1.813146	-0.242110
C	-0.097186	-1.855030	-0.301441
C	1.540919	4.079361	-0.839197
C	-2.373494	-0.828393	-0.398596
C	0.326821	4.028839	-1.735313
C	-3.178508	0.742223	1.006286
C	-4.441297	-0.059395	-0.798310
C	-4.363975	0.795804	0.294195
C	-1.834596	1.460064	2.821805
C	-5.677744	-0.916298	-2.630277
H	4.166587	1.307555	-2.115936
H	-0.456832	-0.412280	1.132959
H	4.887195	-2.931728	-0.976572
H	3.283060	-3.376691	-0.385597
H	4.540346	-2.838011	0.752986
H	2.223075	4.862848	-1.160938
H	1.266104	4.278040	0.196430
H	-0.172898	4.997161	-1.702835
H	0.604791	3.834017	-2.770481
H	-0.392054	3.275365	-1.417844
H	-5.173725	1.454159	0.571379
H	-1.976737	2.142127	3.654976
H	-1.653586	0.458960	3.213324
H	-0.978724	1.791368	2.235022
H	-4.916342	-0.714102	-3.382544
H	-5.624556	-1.963500	-2.334584
H	-6.658335	-0.714631	-3.051951
H	-1.564905	-2.232738	-1.617921

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	C15	1.763612
S1	N10	1.653287
S1	O3	1.445105
S1	O2	1.444529
O4	C21	1.439997
O4	C19	1.323614
O5	C19	1.205814
O6	C20	1.214600
O7	C27	1.427279
O7	C24	1.321547
O8	C28	1.426223
O8	C25	1.322272
N9	C18	1.453874
N9	C15	1.346027
N9	N11	1.325544
N10	C20	1.370807
N10	H30	1.030656
N11	C17	1.316431
N12	C22	1.380042
N12	C20	1.369587
N12	H46	1.011475
N13	C24	1.329871
N13	C22	1.321201
N14	C25	1.325641
N14	C22	1.319480
C15	C16	1.388557
C16	C19	1.464810
C16	C17	1.398270
C17	H29	1.077705
C18	H33	1.085435
C18	H32	1.084589
C18	H31	1.083956
C21	C23	1.509838
C21	H35	1.089734
C21	H34	1.087523
C23	H36	1.090147
C23	H37	1.089402
C23	H38	1.088711
C24	C26	1.383935
C25	C26	1.389572
C26	H39	1.079795
C27	H41	1.090074
C27	H42	1.089309
C27	H40	1.086088
C28	H44	1.089447
C28	H43	1.089276
C28	H45	1.086295

Solvation input


CPCM Dielectric	-0.04188575Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1797.80071226	Eh
Nuclear Repulsion	3088.82882427	Eh
Electronic Energy	-4886.62953653	Eh
One Electron Energy	-8606.95244180	Eh
Two Electron Energy	3720.32290526	Eh
Potential Energy	-3589.16370532	Eh
Kinetic Energy	1791.36299306	Eh
Virial Ratio	2.00359375
Dispersion correction	-0.025579798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.97801	6.09532	-1.88269
y	12.50673	-10.95441	1.55232
z	-8.72157	6.93939	-1.78218
μ [Debye]			7.68043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80071226	Eh
Final Single Point Energy	-1797.82629206
CPCM Dielectric	-0.04188575	Eh
Nuclear Repulsion	3088.82882427	Eh
Dispersion correction	-0.025579798	Eh

Report data

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