pyrazosulfuron_CONF41_gas

Title:	pyrazosulfuron_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426612
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_CONF41_gas
S	1.747923	-1.161680	1.465405
O	1.717382	-0.144682	2.484623
O	2.148683	-2.509575	1.775247
O	2.328031	2.884619	-0.857512
O	0.845250	1.748842	0.378026
O	0.675887	-2.611517	-0.880628
O	-3.048466	1.523983	2.065156
O	-5.581860	-0.083218	-1.476695
N	3.720946	-1.318925	-0.461203
N	0.219363	-1.163839	0.815019
N	4.365515	-0.621631	-1.385198
N	-1.375229	-1.678871	-0.795257
N	-2.189425	-0.066805	0.669656
N	-3.474692	-0.885743	-1.133144
C	2.749962	-0.593391	0.122781
C	2.772772	0.661789	-0.468383
C	3.813819	0.571031	-1.401629
C	4.109291	-2.703631	-0.259728
C	1.871952	1.794303	-0.248479
C	-0.091671	-1.872993	-0.314545
C	1.537023	4.073554	-0.781783
C	-2.384025	-0.834459	-0.388358
C	0.397647	4.073209	-1.779047
C	-3.189143	0.737342	1.018073
C	-4.463448	-0.081257	-0.772592
C	-4.385223	0.776386	0.317834
C	-1.818002	1.507069	2.781629
C	-5.672846	-0.945130	-2.599551
H	4.165825	1.327386	-2.083913
H	-0.439374	-0.444188	1.131999
H	4.885974	-2.905605	-0.988901
H	3.261810	-3.360790	-0.425284
H	4.498084	-2.859222	0.742112
H	2.236594	4.879780	-0.998797
H	1.165474	4.213980	0.234543
H	-0.109513	5.038079	-1.747831
H	0.760387	3.921951	-2.795458
H	-0.338791	3.304472	-1.552241
H	-5.197856	1.427410	0.600824
H	-1.947294	2.213972	3.596478
H	-1.605170	0.521253	3.197297
H	-0.981564	1.820717	2.158213
H	-4.922836	-0.706856	-3.354367
H	-5.561082	-1.992328	-2.317640
H	-6.665258	-0.784818	-3.012255
H	-1.587457	-2.219143	-1.620429

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	1.769088
S1	N10	1.661175
S1	O2	1.440147
S1	O3	1.439942
O4	C21	1.430033
O4	C19	1.329556
O5	C19	1.203616
O6	C20	1.206239
O7	C27	1.423960
O7	C24	1.317185
O8	C28	1.418442
O8	C25	1.321594
N9	C18	1.452176
N9	C15	1.345454
N9	N11	1.324936
N10	C20	1.369510
N10	H30	1.025821
N11	C17	1.314185
N12	C20	1.384301
N12	C22	1.377050
N12	H46	1.008882
N13	C24	1.329467
N13	C22	1.321573
N14	C25	1.324701
N14	C22	1.321700
C15	C16	1.387614
C16	C19	1.463702
C16	C17	1.401058
C17	H29	1.077726
C18	H33	1.085842
C18	H32	1.085122
C18	H31	1.084308
C21	C23	1.514171
C21	H35	1.091186
C21	H34	1.089264
C23	H36	1.090486
C23	H37	1.089748
C23	H38	1.088457
C24	C26	1.386530
C25	C26	1.389496
C26	H39	1.079022
C27	H41	1.090830
C27	H42	1.089335
C27	H40	1.086465
C28	H43	1.090430
C28	H44	1.090224
C28	H45	1.086695

Total SCF energy

	Value	Units
Total Energy	-1797.78130501	Eh
Nuclear Repulsion	3088.31927210	Eh
Electronic Energy	-4886.10057711	Eh
One Electron Energy	-8605.12645270	Eh
Two Electron Energy	3719.02587559	Eh
Potential Energy	-3589.20776605	Eh
Kinetic Energy	1791.42646104	Eh
Virial Ratio	2.00354737
Dispersion correction	-0.025649133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.65907	6.35494	-1.30413
y	12.79113	-11.67658	1.11455
z	-8.83477	7.69639	-1.13838
μ [Debye]			5.23321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78130501	Eh
Final Single Point Energy	-1797.80695414
Nuclear Repulsion	3088.3192721	Eh
Dispersion correction	-0.025649133	Eh

Report data

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