pyrazosulfuron_CONF92_water

Title:	pyrazosulfuron_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426391
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_CONF92_water
S	1.865109	-1.948891	0.753545
O	1.771508	-1.700780	2.173555
O	2.469724	-3.174226	0.287477
O	0.912670	2.588584	0.063227
O	0.424547	0.858829	1.392167
O	0.911187	-2.033404	-2.007928
O	-2.948082	-0.186766	2.584535
O	-4.557622	1.847495	-1.261730
N	3.806579	-0.687327	-0.753606
N	0.317825	-1.824711	0.174385
N	4.173498	0.489045	-1.242777
N	-1.094477	-1.112480	-1.532865
N	-2.041825	-0.703921	0.547640
N	-2.831590	0.354347	-1.408767
C	2.675817	-0.587718	-0.032512
C	2.287400	0.745832	-0.063593
C	3.269071	1.359510	-0.848044
C	4.611386	-1.851745	-1.081958
C	1.118685	1.378464	0.551108
C	0.095818	-1.690283	-1.177863
C	-0.233268	3.315045	0.545259
C	-2.028903	-0.458619	-0.749164
C	-0.262641	4.646037	-0.158323
C	-2.912313	-0.011381	1.275922
C	-3.717178	1.014129	-0.673549
C	-3.801801	0.884534	0.707408
C	-2.034322	-1.098421	3.192434
C	-4.478212	2.034816	-2.673008
H	3.354729	2.398338	-1.122242
H	-0.408735	-1.455749	0.806190
H	4.048383	-2.546734	-1.697427
H	4.965354	-2.348535	-0.184368
H	5.465293	-1.491303	-1.643802
H	-0.159896	3.442845	1.626239
H	-1.138955	2.739747	0.336181
H	0.621529	5.241009	0.070167
H	-0.337619	4.530295	-1.239473
H	-1.135662	5.203819	0.178800
H	-4.516353	1.440354	1.296317
H	-1.000386	-0.782139	3.055980
H	-2.266788	-1.081251	4.253328
H	-2.164868	-2.113013	2.817186
H	-3.510811	2.437035	-2.972317
H	-4.667840	1.109093	-3.214861
H	-5.254049	2.755465	-2.915386
H	-1.201806	-0.975144	-2.529628

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	1.768594
S1	N10	1.656784
S1	O2	1.444558
S1	O3	1.443684
O4	C21	1.439887
O4	C19	1.320932
O5	C19	1.207985
O6	C20	1.213081
O7	C27	1.426749
O7	C24	1.320798
O8	C28	1.425868
O8	C25	1.321666
N9	C18	1.453065
N9	C15	1.344813
N9	N11	1.325809
N10	C20	1.376929
N10	H30	1.031116
N11	C17	1.315869
N12	C22	1.383790
N12	C20	1.369921
N12	H46	1.011888
N13	C24	1.329570
N13	C22	1.319864
N14	C25	1.326697
N14	C22	1.319203
C15	C16	1.389313
C16	C19	1.464232
C16	C17	1.398443
C17	H29	1.077815
C18	H31	1.085718
C18	H32	1.085247
C18	H33	1.083856
C21	C23	1.505799
C21	H35	1.093138
C21	H34	1.090978
C23	H36	1.089934
C23	H37	1.089910
C23	H38	1.089467
C24	C26	1.384580
C25	C26	1.389604
C26	H39	1.079970
C27	H40	1.089806
C27	H42	1.089610
C27	H41	1.086200
C28	H43	1.089601
C28	H44	1.089278
C28	H45	1.086280

Solvation input


CPCM Dielectric	-0.04430841Eh
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	-1797.79859520	Eh
Nuclear Repulsion	3172.54391532	Eh
Electronic Energy	-4970.34251052	Eh
One Electron Energy	-8774.05292679	Eh
Two Electron Energy	3803.71041627	Eh
Potential Energy	-3589.16373922	Eh
Kinetic Energy	1791.36514402	Eh
Virial Ratio	2.00359137
Dispersion correction	-0.028332162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.86333	6.76970	-2.09362
y	17.58310	-15.06126	2.52184
z	-2.86366	1.92893	-0.93473
μ [Debye]			8.66327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.7985952	Eh
Final Single Point Energy	-1797.82692736
CPCM Dielectric	-0.04430841	Eh
Nuclear Repulsion	3172.54391532	Eh
Dispersion correction	-0.028332162	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License