oryzalin_CONF30_octanol

Title:	oryzalin_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378394
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_CONF30_octanol
S	-3.979492	0.005660	-0.135942
O	-4.438079	-1.275971	0.366156
O	-4.429914	1.251150	0.456160
O	0.151115	-3.356954	-0.661481
O	0.079648	3.364509	0.689248
O	1.256516	-2.646869	1.026165
O	1.344905	2.632946	-0.871046
N	1.990495	-0.004977	0.105322
N	0.483976	-2.493001	0.112920
N	0.491311	2.487737	-0.030944
N	-4.399921	0.064265	-1.715949
C	2.782620	-0.844218	-0.787692
C	2.703363	0.837458	1.060088
C	0.634867	-0.002813	0.047509
C	3.763839	-0.037925	-1.631382
C	3.625637	0.037350	1.974313
C	-0.138089	-1.182943	-0.035464
C	-0.139184	1.178365	0.073416
C	-2.206820	-0.000273	-0.050649
C	-1.513723	-1.196389	-0.124213
C	-1.519012	1.192692	0.074968
C	4.486425	-0.938847	-2.621368
C	4.245943	0.940416	3.030381
H	2.107458	-1.357010	-1.474842
H	3.325438	-1.614094	-0.232281
H	3.279949	1.616439	0.553462
H	1.971064	1.338501	1.695838
H	3.223625	0.747507	-2.164869
H	4.498873	0.458240	-0.993148
H	3.057415	-0.763057	2.453612
H	4.420528	-0.438534	1.395172
H	-2.040492	-2.140888	-0.178800
H	-2.048316	2.136112	0.113687
H	5.208986	-0.372319	-3.209420
H	5.032460	-1.736104	-2.113230
H	3.789949	-1.407491	-3.319310
H	4.926249	0.380698	3.672720
H	4.818291	1.752260	2.577547
H	3.484063	1.389632	3.670319
H	-4.141768	0.922442	-2.191875
H	-4.152041	-0.759780	-2.253581

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	1.636037
S1	O3	1.450762
S1	C19	1.774733
S1	O2	1.450856
O4	N9	1.207024
O5	N10	1.207010
O6	N9	1.206031
O7	N10	1.206433
N8	C13	1.459265
N8	C12	1.459199
N8	C14	1.356862
N9	C17	1.457818
N10	C18	1.457007
N11	H40	1.014700
N11	H41	1.014664
C12	H24	1.091318
C12	H25	1.093546
C12	C15	1.524701
C13	H27	1.091551
C13	C16	1.525310
C13	H26	1.093587
C14	C17	1.413171
C14	C18	1.412447
C15	C22	1.521139
C15	H29	1.092610
C15	H28	1.092402
C16	C23	1.521705
C16	H31	1.092576
C16	H30	1.092362
C17	C20	1.378559
C18	C21	1.379903
C19	C20	1.384373
C19	C21	1.382760
C20	H32	1.082841
C21	H33	1.082452
C22	H34	1.090346
C22	H35	1.091777
C22	H36	1.091709
C23	H38	1.091665
C23	H39	1.091685
C23	H37	1.090275

Solvation input


CPCM Dielectric	-0.04346204Eh
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	-1536.60136371	Eh
Nuclear Repulsion	2296.93880476	Eh
Electronic Energy	-3833.54016847	Eh
One Electron Energy	-6667.63912330	Eh
Two Electron Energy	2834.09895483	Eh
Potential Energy	-3067.72631487	Eh
Kinetic Energy	1531.12495117	Eh
Virial Ratio	2.00357672
Dispersion correction	-0.022983057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.37022	-36.43438	1.93584
y	0.12382	-0.07550	0.04832
z	-1.88595	-0.05627	-1.94223
μ [Debye]			6.97123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.60136371	Eh
Final Single Point Energy	-1536.62434676
CPCM Dielectric	-0.04346204	Eh
Nuclear Repulsion	2296.93880476	Eh
Dispersion correction	-0.022983057	Eh

Report data

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