oryzalin_CONF25_gas

Title:	oryzalin_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378410
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18N4O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
oryzalin_CONF25_gas
S	-3.787149	-0.041007	-0.385280
O	-4.185372	1.233553	-0.934486
O	-4.141932	-1.318438	-0.957105
O	0.418580	-3.367526	-0.504484
O	1.608011	2.678692	-0.822712
O	1.340997	-2.545428	1.248009
O	0.106621	3.408519	0.518125
N	2.172141	0.060532	0.189970
N	0.676783	-2.459572	0.245145
N	0.644477	2.533886	-0.115559
N	-4.350248	-0.062433	1.159910
C	3.078381	-0.828948	-0.528304
C	2.786463	0.893588	1.213611
C	0.818246	0.029470	0.044702
C	2.714459	-1.099613	-1.983742
C	3.436000	0.082691	2.332257
C	0.067706	-1.161817	-0.035703
C	0.033629	1.204042	-0.047104
C	-2.010299	-0.014151	-0.261892
C	-1.297442	-1.197806	-0.244684
C	-1.341676	1.192493	-0.154310
C	2.745012	0.132641	-2.873939
C	4.020762	0.998254	3.397789
H	3.244140	-1.770830	0.002371
H	4.044055	-0.315341	-0.525397
H	3.522494	1.561765	0.755418
H	2.027098	1.526245	1.675797
H	3.445034	-1.828688	-2.342886
H	1.749205	-1.600632	-2.079317
H	2.691382	-0.584192	2.770234
H	4.225072	-0.556873	1.930491
H	-1.805180	-2.148828	-0.342861
H	-1.885436	2.126167	-0.216206
H	3.710724	0.637035	-2.816486
H	2.579388	-0.144104	-3.914670
H	1.983996	0.859917	-2.601349
H	3.251907	1.622786	3.855482
H	4.490718	0.422352	4.193917
H	4.779776	1.663197	2.982885
H	-4.231696	0.786315	1.692699
H	-4.201189	-0.913409	1.681162

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	C19	1.781331
S1	O3	1.443844
S1	N11	1.644735
S1	O2	1.443853
O4	N9	1.205402
O5	N10	1.203924
O6	N9	1.205939
O7	N10	1.206577
N8	C12	1.458891
N8	C13	1.455752
N8	C14	1.362020
N9	C17	1.460828
N10	C18	1.465028
N11	H41	1.009001
N11	H40	1.009104
C12	H24	1.093725
C12	H25	1.093767
C12	C15	1.524467
C13	H27	1.091103
C13	H26	1.094597
C13	C16	1.526703
C14	C18	1.415511
C14	C17	1.410298
C15	H29	1.091728
C15	C22	1.520472
C15	H28	1.092829
C16	H31	1.092288
C16	H30	1.091335
C16	C23	1.521697
C17	C20	1.381520
C18	C21	1.379525
C19	C21	1.383698
C19	C20	1.381847
C20	H32	1.082534
C21	H33	1.082245
C22	H36	1.087373
C22	H34	1.091015
C22	H35	1.089560
C23	H38	1.089193
C23	H37	1.091174
C23	H39	1.091053

Total SCF energy

	Value	Units
Total Energy	-1536.57344324	Eh
Nuclear Repulsion	2331.88830949	Eh
Electronic Energy	-3868.46175272	Eh
One Electron Energy	-6738.24995772	Eh
Two Electron Energy	2869.78820500	Eh
Potential Energy	-3067.76695802	Eh
Kinetic Energy	1531.19351478	Eh
Virial Ratio	2.00351355
Dispersion correction	-0.024406572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.39924	-30.20531	1.19393
y	1.00528	-1.10138	-0.09610
z	6.17710	-4.68136	1.49574
μ [Debye]			4.87067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.57344324	Eh
Final Single Point Energy	-1536.59784981
Nuclear Repulsion	2331.88830949	Eh
Dispersion correction	-0.024406572	Eh

Report data

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