pyrazosulfuron_CONF83_gas

Title:	pyrazosulfuron_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426570
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_CONF83_gas
S	1.732215	-1.496996	1.020148
O	1.644395	-0.837056	2.297488
O	2.240503	-2.840245	0.914325
O	1.897553	3.082558	-0.077654
O	0.572782	1.525248	0.826755
O	0.734274	-2.221220	-1.671946
O	-3.191448	0.554817	2.385325
O	-5.589973	0.206858	-1.574125
N	3.682970	-0.916027	-0.845672
N	0.197842	-1.422694	0.391173
N	4.250395	0.070939	-1.523427
N	-1.363029	-1.464233	-1.330142
N	-2.260594	-0.460912	0.564798
N	-3.475009	-0.638134	-1.450945
C	2.662479	-0.477029	-0.086742
C	2.565375	0.891794	-0.293552
C	3.595212	1.164246	-1.203774
C	4.190008	-2.261174	-1.050853
C	1.570796	1.831020	0.227602
C	-0.072848	-1.743316	-0.913266
C	0.988611	4.113694	0.315817
C	-2.406060	-0.825220	-0.696868
C	1.529391	5.425067	-0.200958
C	-3.286554	0.166916	1.130184
C	-4.491858	-0.015536	-0.873232
C	-4.463479	0.425101	0.444279
C	-1.983036	0.303186	3.095249
C	-5.631990	-0.230354	-2.922844
H	3.869520	2.112366	-1.636640
H	-0.504192	-0.882094	0.909182
H	3.399318	-2.911448	-1.411501
H	4.602719	-2.668264	-0.132614
H	4.971872	-2.175507	-1.797285
H	0.895650	4.127550	1.404182
H	-0.003722	3.910019	-0.093273
H	0.856383	6.233357	0.084078
H	2.511665	5.646100	0.215212
H	1.608155	5.424907	-1.287765
H	-5.298066	0.932803	0.902482
H	-1.770439	-0.764550	3.164439
H	-1.132142	0.809909	2.641090
H	-2.146448	0.696597	4.094714
H	-4.854910	0.240108	-3.525907
H	-5.524792	-1.312576	-3.001325
H	-6.608968	0.064966	-3.296040
H	-1.539950	-1.706136	-2.293502

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	1.769443
S1	N10	1.659949
S1	O2	1.440427
S1	O3	1.440095
O4	C21	1.429768
O4	C19	1.329022
O5	C19	1.203542
O6	C20	1.206413
O7	C27	1.423928
O7	C24	1.317153
O8	C28	1.418437
O8	C25	1.321577
N9	C18	1.452104
N9	C15	1.345398
N9	N11	1.324924
N10	C20	1.370267
N10	H30	1.026369
N11	C17	1.314064
N12	C20	1.384283
N12	C22	1.377421
N12	H46	1.008901
N13	C24	1.329069
N13	C22	1.321243
N14	C25	1.324901
N14	C22	1.321471
C15	C16	1.387759
C16	C19	1.463876
C16	C17	1.401178
C17	H29	1.077752
C18	H32	1.085917
C18	H31	1.085410
C18	H33	1.084348
C21	C23	1.509701
C21	H35	1.092503
C21	H34	1.092416
C23	H36	1.089733
C23	H38	1.089657
C23	H37	1.089456
C24	C26	1.386462
C25	C26	1.389533
C26	H39	1.079003
C27	H40	1.090892
C27	H41	1.089518
C27	H42	1.086465
C28	H43	1.090354
C28	H44	1.090346
C28	H45	1.086727

Total SCF energy

	Value	Units
Total Energy	-1797.78191352	Eh
Nuclear Repulsion	3075.70978336	Eh
Electronic Energy	-4873.49169688	Eh
One Electron Energy	-8579.93417838	Eh
Two Electron Energy	3706.44248150	Eh
Potential Energy	-3589.20855804	Eh
Kinetic Energy	1791.42664452	Eh
Virial Ratio	2.00354760
Dispersion correction	-0.025246977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.23231	3.91309	-1.31922
y	16.72437	-15.32810	1.39627
z	-4.01928	3.24783	-0.77146
μ [Debye]			5.26161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78191352	Eh
Final Single Point Energy	-1797.8071605
Nuclear Repulsion	3075.70978336	Eh
Dispersion correction	-0.025246977	Eh

Report data

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