pyrazosulfuron_CONF65_gas

Title:	pyrazosulfuron_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426586
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_CONF65_gas
S	1.802624	-0.907757	-1.465909
O	2.282150	-2.175176	-1.953248
O	1.806082	0.259802	-2.309388
O	2.060157	2.736388	1.493882
O	0.703546	1.772643	0.000220
O	0.615336	-2.744485	0.532457
O	-3.025620	1.699769	-2.041835
O	-5.750289	-0.476126	1.023065
N	3.624859	-1.320863	0.568047
N	0.232476	-1.059011	-0.949935
N	4.174942	-0.759936	1.634842
N	-1.457498	-1.861811	0.426831
N	-2.217860	-0.065095	-0.838775
N	-3.600521	-1.173865	0.720137
C	2.676975	-0.535000	0.025418
C	2.612352	0.613993	0.800376
C	3.582815	0.403224	1.788711
C	4.070113	-2.650798	0.191954
C	1.688625	1.744544	0.690822
C	-0.134767	-1.945700	0.027411
C	1.222241	3.893838	1.540964
C	-2.462059	-0.987586	0.075662
C	1.814314	4.848665	2.549596
C	-3.215305	0.761585	-1.137068
C	-4.586241	-0.344313	0.411335
C	-4.458503	0.669529	-0.530096
C	-1.748259	1.813739	-2.660991
C	-5.893178	-1.505222	1.988710
H	3.857213	1.053363	2.603309
H	-0.431478	-0.318041	-1.202474
H	4.560434	-2.640160	-0.777140
H	3.229242	-3.336210	0.164930
H	4.776349	-2.957082	0.955722
H	0.206214	3.606455	1.821528
H	1.169760	4.351294	0.550363
H	1.195822	5.743860	2.609591
H	1.855912	4.405180	3.544047
H	2.820710	5.156611	2.268030
H	-5.269054	1.339113	-0.772737
H	-0.964388	2.033636	-1.937123
H	-1.484499	0.910091	-3.212232
H	-1.837596	2.640678	-3.359995
H	-6.912598	-1.422933	2.356103
H	-5.742294	-2.493383	1.553190
H	-5.196624	-1.381834	2.818506
H	-1.710538	-2.525007	1.143784

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	1.768472
S1	N10	1.659660
S1	O3	1.440369
S1	O2	1.440068
O4	C21	1.429689
O4	C19	1.329171
O5	C19	1.203371
O6	C20	1.206559
O7	C27	1.424077
O7	C24	1.317108
O8	C28	1.418424
O8	C25	1.321588
N9	C18	1.452041
N9	C15	1.345552
N9	N11	1.324871
N10	C20	1.369777
N10	H30	1.026473
N11	C17	1.314242
N12	C20	1.384266
N12	C22	1.377219
N12	H46	1.008900
N13	C24	1.329389
N13	C22	1.321672
N14	C25	1.324824
N14	C22	1.321417
C15	C16	1.387415
C16	C19	1.464042
C16	C17	1.401081
C17	H29	1.077750
C18	H31	1.086127
C18	H32	1.085165
C18	H33	1.084399
C21	C23	1.509829
C21	H34	1.092527
C21	H35	1.092388
C23	H36	1.089727
C23	H37	1.089652
C23	H38	1.089469
C24	C26	1.386517
C25	C26	1.389419
C26	H39	1.078986
C27	H41	1.090878
C27	H40	1.089400
C27	H42	1.086469
C28	H45	1.090401
C28	H44	1.090370
C28	H43	1.086723

Total SCF energy

	Value	Units
Total Energy	-1797.78212555	Eh
Nuclear Repulsion	3066.42576315	Eh
Electronic Energy	-4864.20788870	Eh
One Electron Energy	-8561.37770159	Eh
Two Electron Energy	3697.16981289	Eh
Potential Energy	-3589.20731452	Eh
Kinetic Energy	1791.42518897	Eh
Virial Ratio	2.00354854
Dispersion correction	-0.025063727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.90482	3.55937	-1.34545
y	13.44656	-12.50867	0.93788
z	10.30993	-9.10866	1.20128
μ [Debye]			5.16738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78212555	Eh
Final Single Point Energy	-1797.80718928
Nuclear Repulsion	3066.42576315	Eh
Dispersion correction	-0.025063727	Eh

Report data

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