pyrazosulfuron_CONF39_water

Title:	pyrazosulfuron_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426437
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_CONF39_water
S	1.778501	-1.169139	1.447822
O	1.787364	-0.173665	2.494300
O	2.173870	-2.523010	1.760118
O	2.224263	2.853984	-0.930916
O	0.913085	1.753053	0.515576
O	0.689599	-2.653280	-0.807868
O	-3.012564	1.515449	2.094992
O	-5.489325	0.046887	-1.542991
N	3.719747	-1.316885	-0.512188
N	0.239639	-1.160734	0.840819
N	4.316873	-0.614554	-1.464710
N	-1.353547	-1.701004	-0.764123
N	-2.157915	-0.081138	0.696143
N	-3.420626	-0.842870	-1.147919
C	2.758691	-0.597651	0.096483
C	2.743031	0.655050	-0.502752
C	3.746964	0.571837	-1.472401
C	4.149825	-2.689098	-0.300274
C	1.856592	1.789667	-0.235208
C	-0.088702	-1.888889	-0.274326
C	1.427678	4.048663	-0.820647
C	-2.351008	-0.829594	-0.375108
C	0.183719	3.985220	-1.674997
C	-3.143508	0.748427	1.027000
C	-4.390489	-0.004869	-0.809470
C	-4.312953	0.838451	0.292036
C	-1.823086	1.421926	2.877938
C	-5.602036	-0.799066	-2.685663
H	4.065035	1.324130	-2.175538
H	-0.426562	-0.444426	1.163882
H	3.318960	-3.375585	-0.420288
H	4.597343	-2.812452	0.681123
H	4.896614	-2.899560	-1.057260
H	2.087780	4.843547	-1.161586
H	1.185304	4.239663	0.225249
H	0.428635	3.802554	-2.721297
H	-0.511748	3.217033	-1.338761
H	-0.329671	4.945356	-1.617267
H	-5.111674	1.513955	0.560341
H	-1.669370	0.412793	3.260263
H	-0.948480	1.745042	2.315039
H	-1.971818	2.096204	3.716542
H	-5.580263	-1.852920	-2.410469
H	-6.566678	-0.565855	-3.127312
H	-4.817535	-0.599474	-3.414491
H	-1.560782	-2.247293	-1.589901

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	1.764508
S1	N10	1.654273
S1	O3	1.444580
S1	O2	1.444356
O4	C21	1.440127
O4	C19	1.323617
O5	C19	1.206326
O6	C20	1.214378
O7	C27	1.427098
O7	C24	1.321392
O8	C28	1.426198
O8	C25	1.322185
N9	C18	1.453562
N9	C15	1.345885
N9	N11	1.325566
N10	C20	1.371702
N10	H30	1.030190
N11	C17	1.316199
N12	C22	1.380441
N12	C20	1.369319
N12	H46	1.011577
N13	C24	1.330052
N13	C22	1.321003
N14	C25	1.325680
N14	C22	1.319657
C15	C16	1.388736
C16	C19	1.464483
C16	C17	1.398222
C17	H29	1.077736
C18	H32	1.085647
C18	H31	1.084437
C18	H33	1.083981
C21	C23	1.510421
C21	H35	1.090470
C21	H34	1.088032
C23	H38	1.090304
C23	H36	1.089997
C23	H37	1.089422
C24	C26	1.384152
C25	C26	1.389430
C26	H39	1.079930
C27	H40	1.090023
C27	H41	1.089126
C27	H42	1.086291
C28	H43	1.089410
C28	H45	1.089252
C28	H44	1.086267

Solvation input


CPCM Dielectric	-0.04189665Eh
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	-1797.80048584	Eh
Nuclear Repulsion	3094.29919223	Eh
Electronic Energy	-4892.09967807	Eh
One Electron Energy	-8617.87522574	Eh
Two Electron Energy	3725.77554767	Eh
Potential Energy	-3589.15595726	Eh
Kinetic Energy	1791.35547142	Eh
Virial Ratio	2.00359784
Dispersion correction	-0.025703726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.30541	6.40092	-1.90450
y	12.69320	-11.08140	1.61179
z	-8.68456	6.89027	-1.79429
μ [Debye]			7.81141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80048584	Eh
Final Single Point Energy	-1797.82618957
CPCM Dielectric	-0.04189665	Eh
Nuclear Repulsion	3094.29919223	Eh
Dispersion correction	-0.025703726	Eh

Report data

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