oryzalin_CONF13_water

Title:	oryzalin_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378390
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_CONF13_water
S	-3.744318	0.042737	-0.041033
O	-4.221415	-1.179600	0.583045
O	-4.172908	1.340136	0.452575
O	0.221468	-3.438697	-0.499044
O	0.368675	3.342527	0.595945
O	1.440254	-2.706458	1.094734
O	1.544665	2.591674	-1.020904
N	2.234002	-0.104864	0.001374
N	0.633957	-2.551964	0.210217
N	0.742606	2.450771	-0.129528
N	-4.189741	-0.036661	-1.613388
C	2.965056	-1.094702	-0.790811
C	3.079995	0.796214	0.787917
C	0.881238	-0.056147	0.013426
C	3.876506	-0.470333	-1.842972
C	2.589105	1.108648	2.196568
C	0.067474	-1.221329	0.019202
C	0.126344	1.143048	0.038817
C	-1.974355	0.009882	0.019591
C	-1.308257	-1.202381	-0.028058
C	-1.254385	1.185070	0.086998
C	3.126288	0.152244	-3.008547
C	2.471241	-0.105862	3.102221
H	2.266272	-1.732821	-1.331030
H	3.555266	-1.728778	-0.125351
H	4.033163	0.274562	0.891205
H	3.312172	1.718407	0.250810
H	4.553697	0.255526	-1.387388
H	4.511530	-1.279718	-2.211395
H	3.325923	1.801874	2.608967
H	1.645433	1.656555	2.206318
H	-1.856842	-2.135374	-0.032090
H	-1.759647	2.141595	0.109933
H	2.488893	0.976675	-2.694731
H	3.820718	0.542834	-3.753126
H	2.492568	-0.585476	-3.504551
H	2.307422	0.206011	4.134040
H	1.635808	-0.746967	2.825365
H	3.380720	-0.708932	3.079635
H	-3.894796	0.759622	-2.169871
H	-3.959112	-0.916655	-2.064732

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	1.771306
S1	O3	1.452784
S1	N11	1.636156
S1	O2	1.452998
O4	N9	1.208095
O5	N10	1.208869
O6	N9	1.206795
O7	N10	1.207354
N8	C12	1.463481
N8	C13	1.465024
N8	C14	1.353695
N9	C17	1.458759
N10	C18	1.455424
N11	H41	1.015525
N11	H40	1.015250
C12	H25	1.092354
C12	H24	1.089647
C12	C15	1.525654
C13	C16	1.524102
C13	H26	1.091475
C13	H27	1.092168
C14	C17	1.421230
C14	C18	1.417243
C15	C22	1.519538
C15	H29	1.092747
C15	H28	1.092253
C16	H30	1.092491
C16	H31	1.091244
C16	C23	1.519583
C17	C20	1.376673
C18	C21	1.382208
C19	C21	1.379843
C19	C20	1.384030
C20	H32	1.082330
C21	H33	1.082015
C22	H36	1.091720
C22	H35	1.090501
C22	H34	1.088320
C23	H38	1.088859
C23	H37	1.090299
C23	H39	1.091492

Solvation input


CPCM Dielectric	-0.05133528Eh
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	-1536.59505105	Eh
Nuclear Repulsion	2348.74373207	Eh
Electronic Energy	-3885.33878313	Eh
One Electron Energy	-6771.13910741	Eh
Two Electron Energy	2885.80032428	Eh
Potential Energy	-3067.70878110	Eh
Kinetic Energy	1531.11373005	Eh
Virial Ratio	2.00357996
Dispersion correction	-0.025224938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.78769	-27.56603	2.22166
y	0.43530	-0.62236	-0.18706
z	-2.98510	0.90055	-2.08456
μ [Debye]			7.75815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.59505105	Eh
Final Single Point Energy	-1536.62027599
CPCM Dielectric	-0.05133528	Eh
Nuclear Repulsion	2348.74373207	Eh
Dispersion correction	-0.025224938	Eh

Report data

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