pyrazosulfuron_CONF1_gas

Title:	pyrazosulfuron_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426645
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_CONF1_gas
S	1.796591	-0.844527	-1.441093
O	2.244371	-2.082272	-2.025544
O	1.810727	0.381260	-2.198024
O	2.294608	2.660592	1.616431
O	0.793669	1.752645	0.223478
O	0.585705	-2.813428	0.416637
O	-2.999037	1.861113	-1.802442
O	-5.798851	-0.603712	0.960427
N	3.630899	-1.442027	0.536809
N	0.230552	-1.002676	-0.916217
N	4.225077	-0.956123	1.616283
N	-1.480833	-1.911589	0.364752
N	-2.216263	-0.007193	-0.748355
N	-3.636111	-1.262174	0.658987
C	2.703843	-0.593635	0.055106
C	2.703642	0.518099	0.884636
C	3.685913	0.222150	1.838216
C	4.022840	-2.763201	0.079371
C	1.823709	1.687962	0.842806
C	-0.153570	-1.967985	-0.024223
C	1.536387	3.870169	1.706297
C	-2.480813	-1.012501	0.067851
C	1.782652	4.788032	0.527759
C	-3.209784	0.840373	-0.996736
C	-4.617700	-0.410982	0.400046
C	-4.469316	0.687274	-0.438241
C	-1.704609	2.037346	-2.368412
C	-5.964706	-1.717518	1.822976
H	4.003739	0.819836	2.676887
H	-0.422547	-0.235910	-1.111643
H	4.722285	-3.140363	0.817243
H	4.506966	-2.712520	-0.891655
H	3.156842	-3.414038	0.019001
H	1.873449	4.335015	2.632032
H	0.473801	3.643207	1.809112
H	1.256847	5.730071	0.686595
H	2.842947	5.012963	0.416499
H	1.419602	4.356279	-0.403089
H	-5.276982	1.373699	-0.640078
H	-0.943402	2.186778	-1.603475
H	-1.419269	1.192759	-2.997170
H	-1.777025	2.928432	-2.985858
H	-6.996225	-1.674091	2.162184
H	-5.791898	-2.660979	1.304476
H	-5.296752	-1.666587	2.683315
H	-1.746796	-2.637386	1.013058

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	1.767672
S1	N10	1.659212
S1	O3	1.440728
S1	O2	1.440174
O4	C21	1.430403
O4	C19	1.329004
O5	C19	1.203633
O6	C20	1.206507
O7	C27	1.423701
O7	C24	1.317379
O8	C28	1.418472
O8	C25	1.321472
N9	C18	1.452022
N9	C15	1.345823
N9	N11	1.324543
N10	C20	1.369315
N10	H30	1.025992
N11	C17	1.314640
N12	C20	1.384236
N12	C22	1.377124
N12	H46	1.008870
N13	C24	1.329340
N13	C22	1.321674
N14	C25	1.324800
N14	C22	1.321549
C15	C16	1.387109
C16	C19	1.464449
C16	C17	1.400627
C17	H29	1.077781
C18	H32	1.086203
C18	H33	1.084982
C18	H31	1.084403
C21	C23	1.513959
C21	H35	1.091408
C21	H34	1.089347
C23	H36	1.090476
C23	H37	1.089586
C23	H38	1.088436
C24	C26	1.386282
C25	C26	1.389572
C26	H39	1.079000
C27	H41	1.090909
C27	H40	1.089447
C27	H42	1.086516
C28	H45	1.090385
C28	H44	1.090332
C28	H43	1.086729

Total SCF energy

	Value	Units
Total Energy	-1797.78172960	Eh
Nuclear Repulsion	3073.16554463	Eh
Electronic Energy	-4870.94727423	Eh
One Electron Energy	-8574.87176028	Eh
Two Electron Energy	3703.92448605	Eh
Potential Energy	-3589.20694217	Eh
Kinetic Energy	1791.42521257	Eh
Virial Ratio	2.00354830
Dispersion correction	-0.025411418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.87460	3.55644	-1.31816
y	13.14196	-12.26165	0.88032
z	5.72259	-4.62463	1.09796
μ [Debye]			4.90113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.7817296	Eh
Final Single Point Energy	-1797.80714102
Nuclear Repulsion	3073.16554463	Eh
Dispersion correction	-0.025411418	Eh

Report data

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