oryzalin_CONF5_gas

Title:	oryzalin_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378405
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_CONF5_gas
S	-3.785273	0.104042	0.106159
O	-4.200616	1.380098	-0.435586
O	-4.261462	-1.164705	-0.399868
O	0.215025	-3.403225	0.190483
O	0.314119	3.455253	-0.102791
O	1.500760	-2.300480	1.503413
O	1.525707	2.415402	-1.530684
N	2.189054	-0.000084	-0.119523
N	0.649931	-2.377598	0.652669
N	0.702117	2.454112	-0.652949
N	-4.082048	0.108181	1.738406
C	2.981130	0.988989	0.596958
C	2.949304	-1.046197	-0.794757
C	0.829305	0.017499	-0.054498
C	3.834133	0.383936	1.708391
C	2.327372	-1.599389	-2.071549
C	0.043339	-1.127407	0.202120
C	0.072222	1.195447	-0.250002
C	-2.012060	0.069315	0.032868
C	-1.337700	-1.126773	0.185788
C	-1.304324	1.239823	-0.163409
C	4.604288	1.470005	2.446357
C	2.099592	-0.563620	-3.161209
H	2.317486	1.717957	1.064348
H	3.617326	1.537449	-0.105208
H	3.894839	-0.573168	-1.075857
H	3.214963	-1.865347	-0.120373
H	3.190036	-0.163872	2.398416
H	4.537920	-0.343295	1.297233
H	3.023965	-2.361211	-2.430698
H	1.399269	-2.140788	-1.879587
H	-1.878658	-2.050292	0.345032
H	-1.825659	2.176142	-0.311656
H	5.265881	2.018854	1.774280
H	3.931556	2.194445	2.908444
H	5.220417	1.045013	3.237618
H	1.336478	0.162731	-2.890489
H	3.012407	-0.007368	-3.378161
H	1.779179	-1.047225	-4.083505
H	-4.404019	0.998257	2.091824
H	-4.653308	-0.669114	2.039078

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	1.659013
S1	O2	1.447175
S1	C19	1.775067
S1	O3	1.446561
O4	N9	1.206097
O5	N10	1.206441
O6	N9	1.205663
O7	N10	1.204250
N8	C12	1.455677
N8	C13	1.458860
N8	C14	1.361416
N9	C17	1.460796
N10	C18	1.464026
N11	H40	1.010349
N11	H41	1.010410
C12	C15	1.526102
C12	H25	1.094802
C12	H24	1.090995
C13	H26	1.093988
C13	H27	1.093789
C13	C16	1.524145
C14	C17	1.412234
C14	C18	1.413845
C15	C22	1.522261
C15	H29	1.092352
C15	H28	1.091370
C16	H30	1.092979
C16	C23	1.520546
C16	H31	1.091484
C17	C20	1.381136
C18	C21	1.379981
C19	C20	1.381583
C19	C21	1.381848
C20	H32	1.082073
C21	H33	1.081878
C22	H36	1.089186
C22	H35	1.091286
C22	H34	1.091159
C23	H39	1.089572
C23	H38	1.090741
C23	H37	1.087758

Total SCF energy

	Value	Units
Total Energy	-1536.57420868	Eh
Nuclear Repulsion	2333.43950670	Eh
Electronic Energy	-3870.01371537	Eh
One Electron Energy	-6741.73295913	Eh
Two Electron Energy	2871.71924376	Eh
Potential Energy	-3067.76511616	Eh
Kinetic Energy	1531.19090749	Eh
Virial Ratio	2.00351576
Dispersion correction	-0.024325680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.63136	-29.97784	0.65352
y	0.03095	-0.06729	-0.03634
z	0.88566	0.27060	1.15626
μ [Debye]			3.37719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.57420868	Eh
Final Single Point Energy	-1536.59853436
Nuclear Repulsion	2333.4395067	Eh
Dispersion correction	-0.024325680	Eh

Report data

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