pyrazosulfuron_CONF85_gas

Title:	pyrazosulfuron_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426568
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_CONF85_gas
S	1.699756	-1.494124	0.936536
O	1.599464	-0.885848	2.238421
O	2.198440	-2.836294	0.782669
O	1.978912	3.130112	0.119525
O	0.584265	1.552637	0.871690
O	0.724119	-2.124673	-1.788417
O	-3.256299	0.474950	2.333221
O	-5.677488	0.092675	-1.609261
N	3.672844	-0.855077	-0.886950
N	0.174506	-1.380902	0.291513
N	4.264881	0.155952	-1.505242
N	-1.385660	-1.412149	-1.430342
N	-2.302289	-0.471690	0.487605
N	-3.529177	-0.667804	-1.518871
C	2.654100	-0.437926	-0.113309
C	2.586059	0.941706	-0.244446
C	3.629137	1.243186	-1.130002
C	4.157555	-2.196706	-1.157922
C	1.606873	1.870550	0.322737
C	-0.090597	-1.676981	-1.019420
C	1.097786	4.158612	0.577088
C	-2.446418	-0.824006	-0.777955
C	1.695027	5.486503	0.178422
C	-3.347527	0.104495	1.072446
C	-4.564211	-0.094803	-0.922395
C	-4.540466	0.326265	0.401514
C	-2.032954	0.257533	3.028864
C	-5.718457	-0.334252	-2.961195
H	3.925644	2.208100	-1.507602
H	-0.533985	-0.862816	0.823172
H	4.943528	-2.087421	-1.896935
H	3.357086	-2.814279	-1.552656
H	4.559950	-2.655994	-0.259938
H	0.982669	4.088968	1.661206
H	0.107727	4.024645	0.135255
H	2.677818	5.634581	0.624612
H	1.791982	5.573230	-0.903413
H	1.048032	6.293745	0.520708
H	-5.390258	0.792154	0.875912
H	-1.779780	-0.802374	3.079014
H	-1.205418	0.802633	2.576038
H	-2.202042	0.628513	4.035909
H	-4.969043	0.172868	-3.569445
H	-5.567862	-1.410439	-3.050608
H	-6.711382	-0.076372	-3.319665
H	-1.560217	-1.641309	-2.397218

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	1.768757
S1	N10	1.659898
S1	O2	1.440473
S1	O3	1.440063
O4	C21	1.429531
O4	C19	1.328986
O5	C19	1.203389
O6	C20	1.206460
O7	C27	1.423995
O7	C24	1.317237
O8	C28	1.418334
O8	C25	1.321483
N9	C18	1.452012
N9	C15	1.345502
N9	N11	1.324754
N10	C20	1.369850
N10	H30	1.026174
N11	C17	1.314174
N12	C20	1.384262
N12	C22	1.377218
N12	H46	1.008877
N13	C24	1.329116
N13	C22	1.321568
N14	C25	1.324919
N14	C22	1.321258
C15	C16	1.387520
C16	C19	1.463985
C16	C17	1.401111
C17	H29	1.077756
C18	H33	1.085929
C18	H32	1.085340
C18	H31	1.084360
C21	C23	1.509611
C21	H34	1.092435
C21	H35	1.092420
C23	H38	1.089680
C23	H37	1.089628
C23	H36	1.089445
C24	C26	1.386519
C25	C26	1.389459
C26	H39	1.079005
C27	H40	1.090878
C27	H41	1.089496
C27	H42	1.086442
C28	H44	1.090345
C28	H43	1.090303
C28	H45	1.086694

Total SCF energy

	Value	Units
Total Energy	-1797.78212626	Eh
Nuclear Repulsion	3067.31456416	Eh
Electronic Energy	-4865.09669042	Eh
One Electron Energy	-8563.15894365	Eh
Two Electron Energy	3698.06225323	Eh
Potential Energy	-3589.20965496	Eh
Kinetic Energy	1791.42752870	Eh
Virial Ratio	2.00354723
Dispersion correction	-0.025073939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.84246	3.53936	-1.30309
y	16.70383	-15.31180	1.39203
z	-2.90104	2.20620	-0.69484
μ [Debye]			5.15841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78212626	Eh
Final Single Point Energy	-1797.8072002
Nuclear Repulsion	3067.31456416	Eh
Dispersion correction	-0.025073939	Eh

Report data

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