pyrazosulfuron_CONF7_gas

Title:	pyrazosulfuron_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426584
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_CONF7_gas
S	1.805325	-0.714525	-1.429332
O	2.253780	-1.907351	-2.099541
O	1.816543	0.561498	-2.097792
O	2.385937	2.626268	1.770323
O	0.825719	1.781662	0.402057
O	0.584757	-2.828942	0.258552
O	-5.886926	-0.853668	0.665868
O	-3.022410	1.959869	-1.664071
N	3.632609	-1.452340	0.508512
N	0.238636	-0.910603	-0.917013
N	4.237883	-1.033256	1.609233
N	-1.495584	-1.959727	0.217781
N	-3.686803	-1.409964	0.438569
N	-2.233840	0.022518	-0.748307
C	2.715066	-0.566473	0.078154
C	2.734686	0.499159	0.965173
C	3.717068	0.139502	1.896221
C	4.009400	-2.748630	-0.026608
C	1.872965	1.683264	0.986688
C	-0.155378	-1.958280	-0.128664
C	1.657367	3.849211	1.909740
C	-2.508747	-1.067048	-0.052427
C	1.887441	4.786866	0.743693
C	-4.682553	-0.568622	0.202813
C	-3.242273	0.858674	-0.975206
C	-4.525902	0.611822	-0.513476
C	-6.064633	-2.058412	1.393158
C	-1.703779	2.231884	-2.127155
H	4.046953	0.687345	2.763807
H	-0.419367	-0.137886	-1.066235
H	4.698135	-3.180316	0.691222
H	4.501638	-2.644732	-0.989361
H	3.135113	-3.382392	-0.132723
H	2.033046	4.286663	2.834098
H	0.593594	3.642617	2.041610
H	1.487062	4.383475	-0.184530
H	1.387718	5.736149	0.938616
H	2.948528	4.991607	0.604523
H	-5.345330	1.289033	-0.698270
H	-5.451570	-2.082228	2.294445
H	-7.115497	-2.081500	1.669073
H	-5.828348	-2.934757	0.788982
H	-1.350418	1.464770	-2.817510
H	-1.771680	3.178560	-2.655803
H	-0.995424	2.324935	-1.304872
H	-1.771193	-2.749950	0.781235

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	1.766936
S1	N10	1.659949
S1	O3	1.440555
S1	O2	1.439835
O4	C21	1.430329
O4	C19	1.329090
O5	C19	1.203412
O6	C20	1.206561
O7	C27	1.418428
O7	C24	1.321433
O8	C28	1.423807
O8	C25	1.317386
N9	C18	1.452134
N9	C15	1.346051
N9	N11	1.324226
N10	C20	1.369076
N10	H30	1.025830
N11	C17	1.314904
N12	C20	1.384261
N12	C22	1.377094
N12	H46	1.008907
N13	C24	1.324747
N13	C22	1.321546
N14	C25	1.329503
N14	C22	1.321733
C15	C16	1.386636
C16	C19	1.464626
C16	C17	1.400456
C17	H29	1.077804
C18	H32	1.086272
C18	H33	1.085031
C18	H31	1.084430
C21	C23	1.513868
C21	H35	1.091643
C21	H34	1.089466
C23	H37	1.090347
C23	H38	1.089584
C23	H36	1.088405
C24	C26	1.389625
C25	C26	1.386302
C26	H39	1.078993
C27	H42	1.090339
C27	H40	1.090290
C27	H41	1.086728
C28	H43	1.090834
C28	H45	1.089300
C28	H44	1.086404

Total SCF energy

	Value	Units
Total Energy	-1797.78180002	Eh
Nuclear Repulsion	3065.29518242	Eh
Electronic Energy	-4863.07698243	Eh
One Electron Energy	-8559.13871577	Eh
Two Electron Energy	3696.06173334	Eh
Potential Energy	-3589.20600026	Eh
Kinetic Energy	1791.42420024	Eh
Virial Ratio	2.00354891
Dispersion correction	-0.025273174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.71749	3.39847	-1.31902
y	12.60528	-11.82893	0.77635
z	5.90406	-4.82766	1.07639
μ [Debye]			4.75604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78180002	Eh
Final Single Point Energy	-1797.80707319
Nuclear Repulsion	3065.29518242	Eh
Dispersion correction	-0.025273174	Eh

Report data

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