pyrazosulfuron_CONF29_gas

Title:	pyrazosulfuron_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426625
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_CONF29_gas
S	1.748194	-0.909918	1.446305
O	1.715410	0.264910	2.279516
O	2.211010	-2.171828	1.963190
O	2.152721	2.735460	-1.483176
O	0.704878	1.749744	-0.087343
O	0.639927	-2.765978	-0.581788
O	-3.094484	1.694583	1.821159
O	-5.707107	-0.509585	-1.320211
N	3.651877	-1.335209	-0.509367
N	0.200217	-1.068895	0.870857
N	4.248349	-0.778118	-1.552994
N	-1.437453	-1.887123	-0.558334
N	-2.244563	-0.080978	0.664088
N	-3.569420	-1.203611	-0.934178
C	2.682656	-0.546467	-0.010551
C	2.654419	0.600950	-0.789945
C	3.666897	0.386575	-1.734240
C	4.081841	-2.662828	-0.107939
C	1.729596	1.733620	-0.718743
C	-0.129568	-1.964688	-0.111385
C	1.342676	3.912039	-1.554083
C	-2.454884	-1.011224	-0.250928
C	1.568403	4.833414	-0.374477
C	-3.252063	0.747819	0.918877
C	-4.566138	-0.372361	-0.667851
C	-4.472763	0.649534	0.269003
C	-1.838437	1.816865	2.480472
C	-5.812348	-1.541430	-2.287919
H	3.977656	1.033838	-2.537978
H	-0.474025	-0.327590	1.093241
H	4.525492	-2.647347	0.883272
H	4.824314	-2.969821	-0.836246
H	3.242138	-3.350237	-0.118183
H	0.289150	3.640604	-1.641199
H	1.644514	4.395650	-2.482427
H	1.237110	4.382449	0.559137
H	2.620097	5.101414	-0.277677
H	1.001906	5.753706	-0.520435
H	-5.291405	1.321239	0.476072
H	-1.594240	0.921630	3.054074
H	-1.030646	2.024437	1.779573
H	-1.949513	2.654620	3.163331
H	-5.086539	-1.417721	-3.092196
H	-5.674650	-2.528139	-1.844958
H	-6.818021	-1.462597	-2.692057
H	-1.663758	-2.557213	-1.277820

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	1.768543
S1	N10	1.659110
S1	O2	1.440672
S1	O3	1.440064
O4	C21	1.430223
O4	C19	1.329314
O5	C19	1.203733
O6	C20	1.206427
O7	C27	1.423833
O7	C24	1.317310
O8	C28	1.418534
O8	C25	1.321444
N9	C18	1.452097
N9	C15	1.345482
N9	N11	1.324872
N10	C20	1.369672
N10	H30	1.026445
N11	C17	1.314324
N12	C20	1.384320
N12	C22	1.377267
N12	H46	1.008908
N13	C24	1.329240
N13	C22	1.321683
N14	C25	1.324898
N14	C22	1.321376
C15	C16	1.387378
C16	C19	1.464004
C16	C17	1.400986
C17	H29	1.077736
C18	H31	1.086078
C18	H33	1.085236
C18	H32	1.084409
C21	C23	1.513722
C21	H34	1.091413
C21	H35	1.089407
C23	H38	1.090486
C23	H37	1.089612
C23	H36	1.088467
C24	C26	1.386400
C25	C26	1.389490
C26	H39	1.078999
C27	H40	1.090916
C27	H41	1.089436
C27	H42	1.086493
C28	H43	1.090396
C28	H44	1.090307
C28	H45	1.086702

Total SCF energy

	Value	Units
Total Energy	-1797.78161376	Eh
Nuclear Repulsion	3079.60685372	Eh
Electronic Energy	-4877.38846748	Eh
One Electron Energy	-8587.74785493	Eh
Two Electron Energy	3710.35938746	Eh
Potential Energy	-3589.20876828	Eh
Kinetic Energy	1791.42715452	Eh
Virial Ratio	2.00354715
Dispersion correction	-0.025522209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.16308	3.85151	-1.31157
y	13.48383	-12.55034	0.93348
z	-5.68428	4.54844	-1.13584
μ [Debye]			5.00789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78161376	Eh
Final Single Point Energy	-1797.80713597
Nuclear Repulsion	3079.60685372	Eh
Dispersion correction	-0.025522209	Eh

Report data

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