oryzalin_CONF8_gas

Title:	oryzalin_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378404
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_CONF8_gas
S	-3.979319	0.023230	-0.148676
O	-4.431425	-1.253910	0.358924
O	-4.427104	1.292202	0.382726
O	0.136969	-3.344208	-0.632486
O	1.349128	2.649959	-0.857167
O	1.258874	-2.625298	1.048396
O	0.105955	3.359584	0.740295
N	1.990908	0.002727	0.106762
N	0.482926	-2.483336	0.138248
N	0.505228	2.503853	-0.009232
N	-4.264125	0.036435	-1.782574
C	2.769555	-0.824133	-0.802750
C	2.710750	0.823930	1.068954
C	0.629796	0.009898	0.055854
C	3.742949	-0.012744	-1.651651
C	3.637739	0.009511	1.966520
C	-0.140778	-1.169812	-0.014748
C	-0.135782	1.193009	0.077314
C	-2.206168	0.019718	-0.057325
C	-1.515923	-1.177609	-0.117218
C	-1.516642	1.209523	0.076925
C	4.459185	-0.904928	-2.655810
C	4.266824	0.890768	3.037319
H	2.083074	-1.329105	-1.485220
H	3.311206	-1.607247	-0.263548
H	3.279651	1.615999	0.572520
H	1.981360	1.316896	1.714781
H	3.196999	0.780479	-2.165626
H	4.483759	0.479580	-1.016659
H	3.071928	-0.803280	2.425381
H	4.429931	-0.455867	1.374570
H	-2.047592	-2.118404	-0.172946
H	-2.046949	2.150875	0.136353
H	3.756665	-1.379497	-3.342664
H	5.165831	-0.332016	-3.254879
H	5.019419	-1.698411	-2.158759
H	4.842262	1.707174	2.598264
H	3.509699	1.333889	3.685955
H	4.943559	0.316706	3.668849
H	-4.706077	0.884249	-2.108434
H	-4.712765	-0.803373	-2.119968

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	1.658587
S1	O3	1.446786
S1	C19	1.775506
S1	O2	1.446770
O4	N9	1.206158
O5	N10	1.205200
O6	N9	1.204416
O7	N10	1.205606
N8	C13	1.455459
N8	C12	1.455060
N8	C14	1.362083
N9	C17	1.462108
N10	C18	1.461744
N11	H40	1.010096
N11	H41	1.010144
C12	H24	1.091796
C12	H25	1.094254
C12	C15	1.525281
C13	H27	1.091841
C13	C16	1.525848
C13	H26	1.094289
C14	C17	1.410845
C14	C18	1.409369
C15	C22	1.522275
C15	H29	1.092885
C15	H28	1.091528
C16	C23	1.522817
C16	H31	1.092955
C16	H30	1.091478
C17	C20	1.378980
C18	C21	1.380959
C19	C20	1.383336
C19	C21	1.381704
C20	H32	1.082069
C21	H33	1.082082
C22	H35	1.089248
C22	H36	1.091117
C22	H34	1.091109
C23	H37	1.091062
C23	H38	1.091019
C23	H39	1.089196

Total SCF energy

	Value	Units
Total Energy	-1536.57655883	Eh
Nuclear Repulsion	2296.71376892	Eh
Electronic Energy	-3833.29032775	Eh
One Electron Energy	-6668.26069590	Eh
Two Electron Energy	2834.97036816	Eh
Potential Energy	-3067.76972798	Eh
Kinetic Energy	1531.19316915	Eh
Virial Ratio	2.00351581
Dispersion correction	-0.022861123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.19476	-36.49007	0.70470
y	-0.12540	0.13798	0.01257
z	-1.78762	0.57014	-1.21748
μ [Debye]			3.57574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.57655883	Eh
Final Single Point Energy	-1536.59941995
Nuclear Repulsion	2296.71376892	Eh
Dispersion correction	-0.022861123	Eh

Report data

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