pyrazosulfuron_CONF114_water

Title:	pyrazosulfuron_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426466
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_CONF114_water
S	1.962920	-0.751647	-1.283609
O	2.349714	-1.949240	-1.993127
O	2.085540	0.530605	-1.937999
O	1.129251	1.702150	0.523168
O	2.649344	2.541659	1.937728
O	0.645738	-2.819259	0.289653
O	-2.619229	2.095726	-1.556453
O	-5.732655	-0.559295	0.765305
N	3.711068	-1.639221	0.659494
N	0.377468	-0.863059	-0.826232
N	4.307264	-1.283186	1.787652
N	-1.401944	-1.876319	0.273071
N	-2.051088	0.148130	-0.662067
N	-3.563849	-1.228845	0.519466
C	2.851421	-0.690344	0.238390
C	2.911106	0.350202	1.156410
C	3.845165	-0.090624	2.097133
C	4.063853	-2.923033	0.076024
C	2.228746	1.645594	1.242061
C	-0.076736	-1.911051	-0.069280
C	0.422191	2.953470	0.430727
C	-2.373624	-0.929491	0.020425
C	1.045298	3.872544	-0.592208
C	-3.023213	1.040712	-0.869789
C	-4.515561	-0.339616	0.302844
C	-4.307500	0.848507	-0.400126
C	-3.554975	3.133293	-1.826647
C	-5.993258	-1.761432	1.488249
H	4.179611	0.415359	2.988254
H	-0.264283	-0.077466	-1.010721
H	4.710136	-3.419546	0.790684
H	4.604242	-2.792013	-0.856592
H	3.180929	-3.530592	-0.086108
H	0.361026	3.423263	1.412321
H	-0.584483	2.673664	0.130752
H	2.047385	4.191284	-0.307491
H	1.095117	3.399043	-1.572161
H	0.427643	4.766231	-0.684019
H	-5.113623	1.549489	-0.553879
H	-3.013853	3.889234	-2.387932
H	-4.388737	2.772004	-2.430239
H	-3.934252	3.577640	-0.905435
H	-5.815307	-2.644833	0.876334
H	-5.393754	-1.822896	2.395602
H	-7.044933	-1.718344	1.756367
H	-1.708180	-2.668972	0.821789

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	1.763427
S1	N10	1.653863
S1	O3	1.444795
S1	O2	1.444733
O4	C21	1.440236
O4	C19	1.314875
O5	C19	1.209871
O6	C20	1.214761
O7	C27	1.423085
O7	C24	1.322031
O8	C28	1.426778
O8	C25	1.320396
N9	C18	1.453639
N9	C15	1.347846
N9	N11	1.324746
N10	C20	1.370243
N10	H30	1.031037
N11	C17	1.315872
N12	C22	1.380027
N12	C20	1.369155
N12	H46	1.011519
N13	C24	1.335993
N13	C22	1.315710
N14	C22	1.324874
N14	C25	1.320382
C15	C16	1.388906
C16	C19	1.466626
C16	C17	1.397052
C17	H29	1.077947
C18	H32	1.085799
C18	H33	1.083960
C18	H31	1.083949
C21	C23	1.509753
C21	H34	1.089942
C21	H35	1.087046
C23	H38	1.090231
C23	H37	1.089492
C23	H36	1.089421
C24	C26	1.380912
C25	C26	1.396099
C26	H39	1.079282
C27	H41	1.090877
C27	H42	1.090838
C27	H40	1.085956
C28	H43	1.089268
C28	H44	1.089253
C28	H45	1.086169

Solvation input


CPCM Dielectric	-0.05004598Eh
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	-1797.80044385	Eh
Nuclear Repulsion	3086.23574169	Eh
Electronic Energy	-4884.03618553	Eh
One Electron Energy	-8601.28692249	Eh
Two Electron Energy	3717.25073696	Eh
Potential Energy	-3589.15257414	Eh
Kinetic Energy	1791.35213029	Eh
Virial Ratio	2.00359969
Dispersion correction	-0.025987907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.49443	10.59167	-4.90275
y	12.04249	-11.15204	0.89045
z	0.70891	-0.43040	0.27851
μ [Debye]			12.68544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80044385	Eh
Final Single Point Energy	-1797.82643175
CPCM Dielectric	-0.05004598	Eh
Nuclear Repulsion	3086.23574169	Eh
Dispersion correction	-0.025987907	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License