pyrazosulfuron_CONF70_water

Title:	pyrazosulfuron_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426413
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_CONF70_water
S	1.800864	-1.336098	1.362087
O	1.800054	-0.429163	2.486963
O	2.286192	-2.684775	1.541653
O	1.756165	2.821242	-0.831718
O	0.640957	1.548394	0.631554
O	0.723487	-2.628808	-1.009201
O	-3.030121	1.117977	2.364177
O	-5.345766	0.335589	-1.580843
N	3.704106	-1.174976	-0.633006
N	0.239685	-1.374010	0.818952
N	4.209434	-0.363665	-1.551701
N	-1.322887	-1.689130	-0.874019
N	-2.159305	-0.289123	0.782647
N	-3.333993	-0.691266	-1.224873
C	2.687220	-0.593003	0.028487
C	2.531495	0.682188	-0.499850
C	3.518767	0.754820	-1.487608
C	4.269936	-2.507664	-0.508035
C	1.542107	1.705922	-0.157073
C	-0.068028	-1.945973	-0.391152
C	0.839438	3.914079	-0.629923
C	-2.312013	-0.846399	-0.404825
C	1.291551	5.058213	-1.499288
C	-3.128035	0.528693	1.185126
C	-4.293044	0.125055	-0.808821
C	-4.248814	0.784424	0.413593
C	-1.896605	0.844700	3.186502
C	-5.420196	-0.321696	-2.844557
H	3.745163	1.573321	-2.151287
H	-0.439378	-0.707923	1.215701
H	5.048807	-2.584804	-1.257918
H	3.515970	-3.264542	-0.699535
H	4.709368	-2.657118	0.473219
H	0.839438	4.199778	0.423481
H	-0.169456	3.593720	-0.896317
H	1.279724	4.792463	-2.556502
H	0.610432	5.897134	-1.359253
H	2.293422	5.395962	-1.233474
H	-5.035454	1.448116	0.741753
H	-2.058076	1.405623	4.102660
H	-1.820780	-0.215188	3.429613
H	-0.972243	1.186728	2.722166
H	-5.442384	-1.405337	-2.733944
H	-6.352672	0.010701	-3.292020
H	-4.591625	-0.041818	-3.494351
H	-1.509491	-2.106653	-1.776598

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	1.765306
S1	N10	1.653394
S1	O2	1.444949
S1	O3	1.444547
O4	C21	1.440626
O4	C19	1.320949
O5	C19	1.207816
O6	C20	1.214390
O7	C27	1.426800
O7	C24	1.321743
O8	C28	1.426372
O8	C25	1.322334
N9	C18	1.453217
N9	C15	1.345482
N9	N11	1.325738
N10	C20	1.373383
N10	H30	1.030635
N11	C17	1.316107
N12	C22	1.381560
N12	C20	1.368868
N12	H46	1.011828
N13	C24	1.330132
N13	C22	1.320593
N14	C25	1.326370
N14	C22	1.319465
C15	C16	1.389065
C16	C19	1.464382
C16	C17	1.398445
C17	H29	1.077807
C18	H33	1.085494
C18	H32	1.085358
C18	H31	1.083935
C21	C23	1.506401
C21	H35	1.091541
C21	H34	1.091460
C23	H38	1.090173
C23	H36	1.090167
C23	H37	1.089643
C24	C26	1.384488
C25	C26	1.389611
C26	H39	1.080268
C27	H41	1.090053
C27	H42	1.089512
C27	H40	1.086302
C28	H45	1.089538
C28	H43	1.089498
C28	H44	1.086380

Solvation input


CPCM Dielectric	-0.04306679Eh
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	-1797.80133328	Eh
Nuclear Repulsion	3092.70881908	Eh
Electronic Energy	-4890.51015236	Eh
One Electron Energy	-8614.71716261	Eh
Two Electron Energy	3724.20701025	Eh
Potential Energy	-3589.14783395	Eh
Kinetic Energy	1791.34650067	Eh
Virial Ratio	2.00360334
Dispersion correction	-0.025494266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.81674	3.87801	-1.93873
y	15.70460	-13.89303	1.81157
z	-7.92095	6.22975	-1.69120
μ [Debye]			7.99783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80133328	Eh
Final Single Point Energy	-1797.82682754
CPCM Dielectric	-0.04306679	Eh
Nuclear Repulsion	3092.70881908	Eh
Dispersion correction	-0.025494266	Eh

Report data

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