pyrazosulfuron_CONF81_gas

Title:	pyrazosulfuron_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426572
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_CONF81_gas
S	1.729901	-1.386375	1.137848
O	1.659705	-0.600390	2.342871
O	2.219630	-2.740276	1.165047
O	1.987720	3.069680	-0.352900
O	0.617579	1.623324	0.661386
O	0.700670	-2.361732	-1.461365
O	-3.174520	0.814335	2.342283
O	-5.644629	0.019631	-1.507095
N	3.668420	-1.022627	-0.795096
N	0.190652	-1.353867	0.514509
N	4.249099	-0.112776	-1.563338
N	-1.391412	-1.568817	-1.173944
N	-2.264901	-0.376189	0.619556
N	-3.516105	-0.783466	-1.339604
C	2.665411	-0.495195	-0.069994
C	2.595747	0.851649	-0.396270
C	3.621215	1.019127	-1.336262
C	4.144874	-2.391455	-0.882284
C	1.626576	1.855025	0.047778
C	-0.096488	-1.806654	-0.745761
C	1.105919	4.152221	-0.045623
C	-2.429998	-0.876306	-0.591996
C	1.690051	5.406373	-0.649877
C	-3.288856	0.294876	1.137229
C	-4.529795	-0.114888	-0.810047
C	-4.482299	0.464048	0.452445
C	-1.945634	0.660796	3.045298
C	-5.711010	-0.564460	-2.797781
H	3.910822	1.918821	-1.854139
H	-0.502469	-0.758927	0.982363
H	4.569046	-2.719194	0.062137
H	4.912400	-2.392857	-1.648218
H	3.334585	-3.055601	-1.165317
H	1.003944	4.248352	1.037692
H	0.111525	3.947885	-0.449300
H	2.675161	5.627451	-0.240541
H	1.777897	5.325304	-1.732846
H	1.039526	6.252728	-0.430731
H	-5.315931	1.006853	0.870524
H	-2.094124	1.156155	4.000771
H	-1.710032	-0.389456	3.222797
H	-1.115576	1.130369	2.518721
H	-5.594960	-1.647993	-2.758363
H	-6.698717	-0.319895	-3.179449
H	-4.952035	-0.158115	-3.466867
H	-1.582611	-1.910487	-2.103744

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	1.768690
S1	N10	1.660992
S1	O2	1.440410
S1	O3	1.440008
O4	C21	1.429646
O4	C19	1.329043
O5	C19	1.203443
O6	C20	1.206508
O7	C27	1.424066
O7	C24	1.317219
O8	C28	1.418252
O8	C25	1.321675
N9	C18	1.451999
N9	C15	1.345357
N9	N11	1.324844
N10	C20	1.369579
N10	H30	1.026283
N11	C17	1.314156
N12	C20	1.384462
N12	C22	1.377278
N12	H46	1.008872
N13	C24	1.329209
N13	C22	1.321072
N14	C25	1.324762
N14	C22	1.321804
C15	C16	1.387551
C16	C19	1.463979
C16	C17	1.401149
C17	H29	1.077737
C18	H31	1.085940
C18	H33	1.085249
C18	H32	1.084321
C21	C23	1.509712
C21	H35	1.092487
C21	H34	1.092342
C23	H38	1.089736
C23	H37	1.089546
C23	H36	1.089437
C24	C26	1.386310
C25	C26	1.389715
C26	H39	1.079060
C27	H41	1.090891
C27	H42	1.089394
C27	H40	1.086443
C28	H43	1.090443
C28	H45	1.090337
C28	H44	1.086760

Total SCF energy

	Value	Units
Total Energy	-1797.78190449	Eh
Nuclear Repulsion	3071.45814718	Eh
Electronic Energy	-4869.24005167	Eh
One Electron Energy	-8571.43818755	Eh
Two Electron Energy	3702.19813588	Eh
Potential Energy	-3589.20801159	Eh
Kinetic Energy	1791.42610710	Eh
Virial Ratio	2.00354790
Dispersion correction	-0.025168165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.91797	3.61272	-1.30525
y	16.25982	-14.94788	1.31194
z	-5.33488	4.45748	-0.87739
μ [Debye]			5.20583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78190449	Eh
Final Single Point Energy	-1797.80707265
Nuclear Repulsion	3071.45814718	Eh
Dispersion correction	-0.025168165	Eh

Report data

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