oryzalin_CONF19_gas

Title:	oryzalin_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378413
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_CONF19_gas
S	-3.806862	0.045842	-0.060725
O	-4.215810	-0.977262	0.871470
O	-4.235832	1.421496	0.024447
O	1.491713	-2.724380	-0.400342
O	1.433549	2.846377	0.537314
O	0.344526	-2.987425	1.389452
O	0.233245	3.352238	-1.165769
N	2.182942	0.124463	-0.108102
N	0.698726	-2.352571	0.427465
N	0.629121	2.587324	-0.321765
N	-4.254600	-0.485456	-1.553154
C	2.910797	0.915164	-1.092557
C	2.988003	-0.443542	0.971202
C	0.820541	0.105075	-0.069210
C	3.897646	0.088019	-1.911738
C	2.416387	-0.214339	2.366472
C	0.064844	-1.052123	0.222303
C	0.029707	1.253643	-0.293579
C	-2.026102	0.068716	-0.055823
C	-1.314451	-1.067328	0.284230
C	-1.348869	1.238523	-0.347549
C	3.234872	-0.880587	-2.877820
C	3.355060	-0.761207	3.431464
H	3.440664	1.735246	-0.598334
H	2.203322	1.361735	-1.793906
H	3.213835	-1.501559	0.809681
H	3.950277	0.071199	0.924740
H	4.517321	0.797681	-2.466528
H	4.584364	-0.447017	-1.250952
H	2.257455	0.856378	2.509227
H	1.440817	-0.688690	2.487440
H	-1.830617	-1.975658	0.567962
H	-1.893337	2.154960	-0.534504
H	2.610820	-1.603975	-2.357972
H	2.606359	-0.349327	-3.595006
H	3.980726	-1.434913	-3.446948
H	4.335314	-0.284540	3.387450
H	2.952433	-0.590536	4.428697
H	3.501591	-1.835884	3.317482
H	-4.069016	0.139990	-2.323370
H	-4.081325	-1.459452	-1.752402

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	1.780914
S1	N11	1.646235
S1	O2	1.443249
S1	O3	1.443500
O4	N9	1.205129
O5	N10	1.205085
O6	N9	1.205784
O7	N10	1.205883
N8	C12	1.457440
N8	C13	1.461386
N8	C14	1.363094
N9	C17	1.461185
N10	C18	1.462463
N11	H41	1.009154
N11	H40	1.009384
C12	H24	1.094326
C12	C15	1.526138
C12	H25	1.091713
C13	H26	1.093841
C13	C16	1.525142
C13	H27	1.092286
C14	C18	1.412433
C14	C17	1.412503
C15	H28	1.093348
C15	C22	1.520125
C15	H29	1.092924
C16	H30	1.091821
C16	C23	1.521309
C16	H31	1.091503
C17	C20	1.380768
C18	C21	1.379715
C19	C21	1.382822
C19	C20	1.382996
C20	H32	1.082587
C21	H33	1.082245
C22	H36	1.089717
C22	H35	1.091614
C22	H34	1.087646
C23	H37	1.090893
C23	H39	1.090593
C23	H38	1.088903

Total SCF energy

	Value	Units
Total Energy	-1536.57409028	Eh
Nuclear Repulsion	2331.25768495	Eh
Electronic Energy	-3867.83177523	Eh
One Electron Energy	-6736.97995587	Eh
Two Electron Energy	2869.14818064	Eh
Potential Energy	-3067.76651413	Eh
Kinetic Energy	1531.19242385	Eh
Virial Ratio	2.00351469
Dispersion correction	-0.024324720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.52915	-30.21287	1.31628
y	-4.75435	4.27394	-0.48041
z	-1.67910	0.34358	-1.33552
μ [Debye]			4.92022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.57409028	Eh
Final Single Point Energy	-1536.598415
Nuclear Repulsion	2331.25768495	Eh
Dispersion correction	-0.024324720	Eh

Report data

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