oryzalin_CONF19_octanol

Title:	oryzalin_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378397
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_octanol
S	-3.818753	0.059201	-0.091407
O	-4.256774	-0.931390	0.873558
O	-4.275442	1.433377	-0.010505
O	1.461221	-2.720825	-0.371956
O	1.425380	2.854409	0.536538
O	0.271104	-3.001816	1.378979
O	0.232999	3.362096	-1.163117
N	2.164446	0.123751	-0.102529
N	0.651583	-2.345818	0.439277
N	0.619527	2.588034	-0.321309
N	-4.257272	-0.498039	-1.566001
C	2.892108	0.919783	-1.088702
C	2.983249	-0.458773	0.963014
C	0.806184	0.109790	-0.057639
C	3.892187	0.102540	-1.900039
C	2.428393	-0.250640	2.367570
C	0.037583	-1.039733	0.242945
C	0.016449	1.261256	-0.290497
C	-2.044476	0.092824	-0.045836
C	-1.341930	-1.048441	0.294508
C	-1.361737	1.257473	-0.345541
C	3.257532	-0.897635	-2.850799
C	3.410418	-0.760087	3.410583
H	3.421191	1.738794	-0.592975
H	2.186532	1.357930	-1.796735
H	3.211623	-1.513503	0.787451
H	3.942255	0.060000	0.912061
H	4.480195	0.825368	-2.471994
H	4.603683	-0.398738	-1.239052
H	2.237522	0.814246	2.519817
H	1.472979	-0.759050	2.511506
H	-1.862110	-1.964769	0.543652
H	-1.896663	2.177016	-0.545820
H	2.692041	-1.663828	-2.323681
H	2.576863	-0.403822	-3.547328
H	4.019631	-1.405405	-3.443455
H	4.361800	-0.227750	3.358787
H	3.013043	-0.626954	4.416855
H	3.617270	-1.823477	3.277991
H	-4.016156	0.113105	-2.339450
H	-4.005601	-1.464271	-1.748417

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	1.775181
S1	N11	1.636228
S1	O2	1.450617
S1	O3	1.450334
O4	N9	1.205920
O5	N10	1.206754
O6	N9	1.207534
O7	N10	1.207152
N8	C12	1.461402
N8	C13	1.464635
N8	C14	1.359075
N9	C17	1.456503
N10	C18	1.457735
N11	H41	1.014997
N11	H40	1.014819
C12	H24	1.093825
C12	C15	1.525225
C12	H25	1.091385
C13	C16	1.524455
C13	H26	1.093358
C13	H27	1.091519
C14	C18	1.415549
C14	C17	1.415098
C15	H28	1.093328
C15	C22	1.518908
C15	H29	1.092891
C16	H31	1.091794
C16	H30	1.092517
C16	C23	1.520456
C17	C20	1.380504
C18	C21	1.379290
C19	C21	1.382882
C19	C20	1.382711
C20	H32	1.082736
C21	H33	1.082505
C22	H36	1.090810
C22	H35	1.091931
C22	H34	1.088432
C23	H39	1.091406
C23	H38	1.090053
C23	H37	1.091418

Solvation input


CPCM Dielectric	-0.04253070Eh
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	-1536.59863341	Eh
Nuclear Repulsion	2329.17793809	Eh
Electronic Energy	-3865.77657150	Eh
One Electron Energy	-6732.16900713	Eh
Two Electron Energy	2866.39243563	Eh
Potential Energy	-3067.71446727	Eh
Kinetic Energy	1531.11583385	Eh
Virial Ratio	2.00358092
Dispersion correction	-0.024237174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.07827	-30.15762	1.92065
y	-4.94259	4.32046	-0.62213
z	-1.69565	-0.25412	-1.94977
μ [Debye]			7.13405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.59863341	Eh
Final Single Point Energy	-1536.62287059
CPCM Dielectric	-0.0425307	Eh
Nuclear Repulsion	2329.17793809	Eh
Dispersion correction	-0.024237174	Eh

Report data

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