pyrazosulfuron_CONF62_water

Title:	pyrazosulfuron_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426422
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_CONF62_water
S	1.767948	-0.891102	-1.450581
O	2.215621	-2.151338	-1.995833
O	1.792801	0.286809	-2.286701
O	2.242213	2.778843	1.384313
O	0.773819	1.781093	0.021298
O	0.607396	-2.776745	0.456586
O	-3.023746	1.739144	-1.954282
O	-5.780056	-0.533424	1.006734
N	3.622471	-1.371524	0.541561
N	0.205138	-1.027303	-0.932052
N	4.210768	-0.815487	1.590547
N	-1.472501	-1.902601	0.412158
N	-2.224731	-0.064201	-0.795336
N	-3.623084	-1.229095	0.707078
C	2.683574	-0.560197	0.020083
C	2.675016	0.599466	0.782879
C	3.658870	0.369536	1.748918
C	4.041433	-2.703545	0.140825
C	1.792329	1.762199	0.669479
C	-0.165408	-1.956029	0.004212
C	1.449403	3.981112	1.410874
C	-2.479736	-1.017409	0.083727
C	2.211307	5.018325	2.194341
C	-3.221185	0.769938	-1.078150
C	-4.605717	-0.387097	0.417479
C	-4.467207	0.658912	-0.486551
C	-1.748011	1.857694	-2.582361
C	-5.961602	-1.597832	1.937793
H	3.970560	1.013456	2.555153
H	-0.473892	-0.287210	-1.168728
H	4.555991	-2.680156	-0.815175
H	3.191419	-3.374520	0.089389
H	4.727156	-3.057254	0.902185
H	0.485336	3.766597	1.875699
H	1.266785	4.321958	0.390583
H	2.397932	4.697358	3.219140
H	3.164184	5.258569	1.722794
H	1.620627	5.933090	2.234600
H	-5.276015	1.337556	-0.713734
H	-1.497834	0.965428	-3.156713
H	-1.833504	2.700037	-3.262946
H	-0.962713	2.067738	-1.857644
H	-5.284925	-1.511395	2.787136
H	-6.986256	-1.508165	2.287214
H	-5.828242	-2.571479	1.467430
H	-1.722353	-2.599140	1.101979

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	1.763724
S1	N10	1.652210
S1	O3	1.444711
S1	O2	1.444266
O4	C21	1.440383
O4	C19	1.321722
O5	C19	1.207418
O6	C20	1.214678
O7	C27	1.426898
O7	C24	1.321344
O8	C28	1.425761
O8	C25	1.322008
N9	C18	1.452721
N9	C15	1.346001
N9	N11	1.325006
N10	C20	1.369827
N10	H30	1.031908
N11	C17	1.316796
N12	C22	1.380563
N12	C20	1.370316
N12	H46	1.011655
N13	C24	1.329922
N13	C22	1.321509
N14	C25	1.326045
N14	C22	1.319326
C15	C16	1.388074
C16	C19	1.464221
C16	C17	1.397880
C17	H29	1.077868
C18	H31	1.085934
C18	H32	1.084148
C18	H33	1.083972
C21	C23	1.506695
C21	H34	1.091560
C21	H35	1.091109
C23	H36	1.089982
C23	H37	1.089976
C23	H38	1.089642
C24	C26	1.383794
C25	C26	1.389457
C26	H39	1.079972
C27	H40	1.090233
C27	H42	1.089048
C27	H41	1.086300
C28	H45	1.089502
C28	H43	1.089379
C28	H44	1.086302

Solvation input


CPCM Dielectric	-0.04235013Eh
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	-1797.80246516	Eh
Nuclear Repulsion	3060.34507761	Eh
Electronic Energy	-4858.14754277	Eh
One Electron Energy	-8550.09973154	Eh
Two Electron Energy	3691.95218878	Eh
Potential Energy	-3589.15928429	Eh
Kinetic Energy	1791.35681913	Eh
Virial Ratio	2.00359819
Dispersion correction	-0.024903983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.01780	2.15566	-1.86214
y	13.75562	-12.47189	1.28373
z	9.31143	-7.54546	1.76597
μ [Debye]			7.29376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80246516	Eh
Final Single Point Energy	-1797.82736914
CPCM Dielectric	-0.04235013	Eh
Nuclear Repulsion	3060.34507761	Eh
Dispersion correction	-0.024903983	Eh

Report data

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