oryzalin_CONF22_water

Title:	oryzalin_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378388
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_CONF22_water
S	-3.925988	-0.001753	-0.223347
O	-4.296283	1.173176	-0.993346
O	-4.365428	-1.321163	-0.643186
O	1.331962	-2.789644	-0.580036
O	0.166362	3.155017	-1.253136
O	0.060944	-3.319661	1.054743
O	1.353066	2.751834	0.474914
N	2.040504	-0.065731	0.154778
N	0.486620	-2.533119	0.243108
N	0.546204	2.431051	-0.363199
N	-4.497372	0.222347	1.293475
C	2.889237	0.634057	-0.807879
C	2.717416	-0.891135	1.154030
C	0.690868	-0.048486	0.038777
C	3.880106	-0.293476	-1.505831
C	3.707587	-0.111684	2.012221
C	-0.112413	-1.205776	0.203619
C	-0.063125	1.111929	-0.266800
C	-2.156561	-0.031927	-0.137492
C	-1.490122	-1.204854	0.171067
C	-1.437896	1.119568	-0.391501
C	4.606402	0.449758	-2.617164
C	3.064808	0.899049	2.946351
H	3.432660	1.455217	-0.333453
H	2.255876	1.065243	-1.584250
H	1.970989	-1.312297	1.829400
H	3.240041	-1.725223	0.681264
H	4.611186	-0.682001	-0.794021
H	3.347342	-1.152808	-1.918478
H	4.241956	-0.860339	2.602055
H	4.465516	0.369640	1.389831
H	-2.030686	-2.132281	0.311294
H	-1.947195	2.043676	-0.629572
H	5.349079	-0.189787	-3.093444
H	3.913135	0.785163	-3.390013
H	5.126770	1.329581	-2.234995
H	2.562740	1.699051	2.406463
H	2.326294	0.421690	3.593010
H	3.814354	1.360687	3.589789
H	-4.290928	-0.541696	1.930167
H	-4.248871	1.119894	1.697952

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	1.636291
S1	O2	1.452747
S1	C19	1.771766
S1	O3	1.452658
O4	N9	1.207466
O5	N10	1.208468
O6	N9	1.207725
O7	N10	1.206798
N8	C13	1.462192
N8	C12	1.461766
N8	C14	1.354722
N9	C17	1.456791
N10	C18	1.456248
N11	H41	1.015355
N11	H40	1.015755
C12	H24	1.093020
C12	H25	1.090788
C12	C15	1.526197
C13	H26	1.091172
C13	H27	1.091947
C13	C16	1.524623
C14	C17	1.418363
C14	C18	1.417196
C15	H28	1.091835
C15	H29	1.092047
C15	C22	1.521500
C16	H30	1.092675
C16	H31	1.092474
C16	C23	1.518995
C17	C20	1.378094
C18	C21	1.380436
C19	C20	1.383874
C19	C21	1.380920
C20	H32	1.082587
C21	H33	1.081683
C22	H36	1.091295
C22	H35	1.091060
C22	H34	1.089692
C23	H38	1.091532
C23	H37	1.087913
C23	H39	1.090386

Solvation input


CPCM Dielectric	-0.05231680Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1536.59776292	Eh
Nuclear Repulsion	2312.53388287	Eh
Electronic Energy	-3849.13164578	Eh
One Electron Energy	-6698.65586721	Eh
Two Electron Energy	2849.52422143	Eh
Potential Energy	-3067.71181927	Eh
Kinetic Energy	1531.11405635	Eh
Virial Ratio	2.00358151
Dispersion correction	-0.023632306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.98032	-33.97076	2.00955
y	2.69774	-2.53753	0.16021
z	5.85458	-3.49354	2.36104
μ [Debye]			7.89124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.59776292	Eh
Final Single Point Energy	-1536.62139522
CPCM Dielectric	-0.0523168	Eh
Nuclear Repulsion	2312.53388287	Eh
Dispersion correction	-0.023632306	Eh

Report data

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