pyrazosulfuron_CONF13_water

Title:	pyrazosulfuron_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426464
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_CONF13_water
S	1.661204	-0.613272	1.574500
O	1.642600	0.730428	2.108070
O	2.053076	-1.712647	2.425702
O	2.642795	2.596266	-1.494148
O	0.812828	1.646129	-0.612333
O	0.567330	-2.901063	0.099883
O	-3.065937	2.115660	1.110004
O	-5.752353	-0.824310	-1.273133
N	3.628525	-1.532787	-0.145143
N	0.133367	-0.862224	0.998591
N	4.338170	-1.175632	-1.204186
N	-1.493709	-2.024823	-0.176644
N	-2.257576	0.068316	0.486381
N	-3.619777	-1.434239	-0.720259
C	2.689931	-0.611634	0.145800
C	2.815903	0.410329	-0.781886
C	3.870912	-0.006834	-1.596748
C	3.945997	-2.787676	0.514985
C	1.974380	1.602612	-0.935521
C	-0.208757	-1.988286	0.298415
C	1.950432	3.841689	-1.716348
C	-2.496663	-1.077438	-0.126902
C	1.834795	4.660111	-0.451029
C	-3.248314	0.955210	0.504342
C	-4.597022	-0.538234	-0.697354
C	-4.472839	0.705590	-0.090084
C	-1.814258	2.379038	1.743246
C	-5.919063	-2.094137	-1.900275
H	4.285862	0.487703	-2.460022
H	-0.539251	-0.079014	1.003983
H	4.641020	-3.314118	-0.129253
H	3.054174	-3.390084	0.642451
H	4.418064	-2.612462	1.477344
H	0.973406	3.651574	-2.161880
H	2.560528	4.359473	-2.453405
H	1.179513	4.196842	0.285551
H	2.810758	4.825511	0.005083
H	1.415276	5.635244	-0.700345
H	-5.277412	1.425867	-0.078746
H	-1.911064	3.367173	2.184219
H	-1.604021	1.659034	2.534388
H	-0.996511	2.390984	1.023548
H	-5.814451	-2.911951	-1.188151
H	-6.930456	-2.093300	-2.296606
H	-5.214248	-2.235489	-2.718840
H	-1.726133	-2.869682	-0.682082

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	1.760530
S1	N10	1.651646
S1	O2	1.445881
S1	O3	1.444553
O4	C21	1.442157
O4	C19	1.321435
O5	C19	1.206461
O6	C20	1.214450
O7	C27	1.427257
O7	C24	1.321640
O8	C28	1.426029
O8	C25	1.322176
N9	C18	1.453033
N9	C15	1.346896
N9	N11	1.323906
N10	C20	1.369420
N10	H30	1.032406
N11	C17	1.318531
N12	C22	1.380554
N12	C20	1.370444
N12	H46	1.011571
N13	C24	1.329837
N13	C22	1.321375
N14	C25	1.326031
N14	C22	1.319380
C15	C16	1.385958
C16	C19	1.467414
C16	C17	1.396807
C17	H29	1.077957
C18	H33	1.086132
C18	H31	1.084085
C18	H32	1.083739
C21	C23	1.511363
C21	H34	1.090515
C21	H35	1.087920
C23	H38	1.090431
C23	H37	1.089908
C23	H36	1.089295
C24	C26	1.383876
C25	C26	1.389711
C26	H39	1.079938
C27	H41	1.090189
C27	H42	1.089412
C27	H40	1.086388
C28	H43	1.089442
C28	H45	1.089400
C28	H44	1.086276

Solvation input


CPCM Dielectric	-0.04085151Eh
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	-1797.80041137	Eh
Nuclear Repulsion	3074.03096487	Eh
Electronic Energy	-4871.83137623	Eh
One Electron Energy	-8577.50311595	Eh
Two Electron Energy	3705.67173972	Eh
Potential Energy	-3589.15117999	Eh
Kinetic Energy	1791.35076862	Eh
Virial Ratio	2.00360044
Dispersion correction	-0.025665655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.32439	2.66219	-1.66220
y	12.24587	-11.19621	1.04966
z	-5.81530	4.05696	-1.75835
μ [Debye]			6.70403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80041137	Eh
Final Single Point Energy	-1797.82607702
CPCM Dielectric	-0.04085151	Eh
Nuclear Repulsion	3074.03096487	Eh
Dispersion correction	-0.025665655	Eh

Report data

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