oryzalin_CONF30_gas

Title:	oryzalin_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378408
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_CONF30_gas
S	-3.987761	0.013758	-0.135955
O	-4.430131	-1.262740	0.373193
O	-4.427229	1.285446	0.387454
O	0.150780	-3.343477	-0.634454
O	0.114946	3.358234	0.721608
O	1.258184	-2.626900	1.057741
O	1.337383	2.643127	-0.890254
N	1.992502	0.005854	0.099378
N	0.489006	-2.484802	0.142304
N	0.503990	2.500896	-0.030982
N	-4.369416	0.020736	-1.736553
C	2.775819	-0.829883	-0.798039
C	2.707441	0.833646	1.060322
C	0.631558	0.007945	0.049884
C	3.758959	-0.027432	-1.643987
C	3.627454	0.025212	1.970346
C	-0.137620	-1.172870	-0.011432
C	-0.136368	1.190115	0.066112
C	-2.207875	0.013332	-0.050003
C	-1.513712	-1.183202	-0.102331
C	-1.516994	1.204972	0.073966
C	4.487827	-0.929897	-2.629605
C	4.247903	0.914184	3.039767
H	2.093185	-1.337042	-1.482855
H	3.310615	-1.611080	-0.249277
H	3.279448	1.621632	0.560981
H	1.974767	1.331750	1.698285
H	3.219231	0.760496	-2.172664
H	4.492155	0.471690	-1.005560
H	3.057426	-0.783742	2.430811
H	4.423881	-0.444987	1.388012
H	-2.044470	-2.125941	-0.139233
H	-2.048299	2.145971	0.136752
H	5.201150	-0.362712	-3.226254
H	5.042911	-1.717213	-2.117062
H	3.794426	-1.412978	-3.319930
H	4.916266	0.343706	3.683278
H	4.830106	1.725273	2.599823
H	3.485147	1.364726	3.676627
H	-4.163296	0.868700	-2.243205
H	-4.183180	-0.830533	-2.245500

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	N11	1.645486
S1	O3	1.443703
S1	C19	1.781960
S1	O2	1.443735
O4	N9	1.206264
O5	N10	1.205311
O6	N9	1.204098
O7	N10	1.205455
N8	C13	1.455950
N8	C12	1.455129
N8	C14	1.361845
N9	C17	1.462006
N10	C18	1.462064
N11	H40	1.009071
N11	H41	1.009143
C12	H24	1.091866
C12	H25	1.094265
C12	C15	1.525162
C13	H27	1.091749
C13	C16	1.525822
C13	H26	1.094283
C14	C17	1.410574
C14	C18	1.409787
C15	C22	1.522214
C15	H29	1.092835
C15	H28	1.091621
C16	C23	1.522790
C16	H31	1.092930
C16	H30	1.091497
C17	C20	1.379130
C18	C21	1.380728
C19	C20	1.384303
C19	C21	1.383001
C20	H32	1.082508
C21	H33	1.082454
C22	H34	1.089274
C22	H35	1.091185
C22	H36	1.091202
C23	H38	1.091044
C23	H39	1.091043
C23	H37	1.089156

Total SCF energy

	Value	Units
Total Energy	-1536.57578690	Eh
Nuclear Repulsion	2296.89918426	Eh
Electronic Energy	-3833.47497117	Eh
One Electron Energy	-6668.27285483	Eh
Two Electron Energy	2834.79788367	Eh
Potential Energy	-3067.76744947	Eh
Kinetic Energy	1531.19166257	Eh
Virial Ratio	2.00351630
Dispersion correction	-0.023032851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.24823	-36.80837	1.43986
y	-0.11264	0.11795	0.00531
z	-1.92934	0.56674	-1.36260
μ [Debye]			5.03885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.5757869	Eh
Final Single Point Energy	-1536.59881975
Nuclear Repulsion	2296.89918426	Eh
Dispersion correction	-0.023032851	Eh

Report data

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