oryzalin_CONF16_octanol

Title:	oryzalin_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378399
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_CONF16_octanol
S	-3.875767	-0.000216	-0.332674
O	-4.237067	1.194512	-1.073041
O	-4.284710	-1.315400	-0.788297
O	1.366183	-2.808794	-0.546333
O	0.228458	3.262914	-1.065981
O	0.087131	-3.253287	1.105210
O	1.274186	2.780647	0.731891
N	2.095429	-0.006954	0.141384
N	0.526569	-2.506078	0.264733
N	0.554720	2.494795	-0.193600
N	-4.484338	0.178004	1.176939
C	2.929920	0.857852	-0.694250
C	2.800901	-0.865616	1.094536
C	0.743475	-0.006420	0.041962
C	4.019895	0.116599	-1.462228
C	3.764383	-0.115290	2.009979
C	-0.057201	-1.172467	0.178202
C	-0.026115	1.158000	-0.218342
C	-2.108143	-0.010452	-0.199834
C	-1.434099	-1.179036	0.104395
C	-1.395909	1.157024	-0.387498
C	3.498732	-0.814447	-2.543824
C	3.090265	0.822703	2.996582
H	3.388246	1.645568	-0.092559
H	2.301929	1.340497	-1.443654
H	2.071461	-1.348649	1.745554
H	3.347676	-1.652744	0.570638
H	4.635079	0.895245	-1.920737
H	4.686221	-0.420136	-0.783488
H	4.308359	-0.887981	2.559370
H	4.521160	0.419107	1.431536
H	-1.969957	-2.113218	0.217395
H	-1.908905	2.085368	-0.602507
H	4.324047	-1.241622	-3.114987
H	2.923761	-1.643781	-2.136552
H	2.856030	-0.281286	-3.247460
H	3.824930	1.267251	3.669306
H	2.567891	1.639029	2.502038
H	2.362563	0.290878	3.612900
H	-4.301672	-0.602158	1.799992
H	-4.271268	1.069006	1.613459

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	O2	1.451226
S1	N11	1.637392
S1	C19	1.772638
S1	O3	1.450702
O4	N9	1.205992
O5	N10	1.207271
O6	N9	1.207406
O7	N10	1.206597
N8	C13	1.464066
N8	C12	1.463745
N8	C14	1.355605
N9	C17	1.458353
N10	C18	1.457739
N11	H41	1.014807
N11	H40	1.014995
C12	C15	1.525546
C12	H24	1.092058
C12	H25	1.090378
C13	H26	1.090517
C13	C16	1.526212
C13	H27	1.092247
C14	C17	1.421024
C14	C18	1.419824
C15	H28	1.093147
C15	C22	1.519311
C15	H29	1.092137
C16	H30	1.093065
C16	H31	1.092194
C16	C23	1.519096
C17	C20	1.378890
C18	C21	1.380199
C19	C20	1.382924
C19	C21	1.380397
C20	H32	1.082871
C21	H33	1.082227
C22	H34	1.090803
C22	H36	1.091984
C22	H35	1.088236
C23	H37	1.090831
C23	H38	1.088043
C23	H39	1.091896

Solvation input


CPCM Dielectric	-0.04322807Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1536.59998830	Eh
Nuclear Repulsion	2327.16181211	Eh
Electronic Energy	-3863.76180041	Eh
One Electron Energy	-6728.02192922	Eh
Two Electron Energy	2864.26012881	Eh
Potential Energy	-3067.70457984	Eh
Kinetic Energy	1531.10459155	Eh
Virial Ratio	2.00358917
Dispersion correction	-0.024419796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.75853	-31.75743	2.00110
y	0.43831	-0.24352	0.19479
z	5.97441	-3.80437	2.17004
μ [Debye]			7.51935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.5999883	Eh
Final Single Point Energy	-1536.62440809
CPCM Dielectric	-0.04322807	Eh
Nuclear Repulsion	2327.16181211	Eh
Dispersion correction	-0.024419796	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License