oryzalin_CONF21_octanol

Title:	oryzalin_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378396
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_CONF21_octanol
S	-3.930881	0.005331	-0.261087
O	-4.319915	1.273378	-0.849643
O	-4.359326	-1.257397	-0.832739
O	0.156875	-3.447375	-0.565531
O	1.434020	2.605989	-0.920517
O	1.169090	-2.665301	1.148626
O	0.117674	3.310837	0.606124
N	2.043298	-0.084445	0.055020
N	0.467575	-2.545650	0.173700
N	0.554256	2.444461	-0.112475
N	-4.477117	0.027577	1.279630
C	2.839130	-1.078241	-0.663032
C	2.761727	0.793829	0.976003
C	0.689314	-0.061942	-0.016850
C	3.958669	-0.471002	-1.502581
C	3.603671	0.030396	1.994613
C	-0.107272	-1.230718	-0.078893
C	-0.075097	1.132079	-0.034727
C	-2.158416	-0.023444	-0.200693
C	-1.479633	-1.227425	-0.222322
C	-1.452914	1.160666	-0.084496
C	3.473690	0.333669	-2.696274
C	4.194506	0.989586	3.017339
H	2.188583	-1.621501	-1.349847
H	3.267990	-1.807027	0.028282
H	3.395518	1.498870	0.431779
H	2.037703	1.379240	1.543745
H	4.629359	0.128537	-0.882647
H	4.559209	-1.313991	-1.853897
H	2.980539	-0.713696	2.496015
H	4.412308	-0.512011	1.500216
H	-2.015661	-2.166254	-0.279971
H	-1.967782	2.112967	-0.097688
H	4.314702	0.691840	-3.291347
H	2.846237	-0.274906	-3.350405
H	2.892016	1.203909	-2.399129
H	4.809098	0.456775	3.742646
H	4.827194	1.741371	2.542805
H	3.414257	1.515184	3.570197
H	-4.274188	-0.807538	1.818503
H	-4.270215	0.876873	1.794503

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	1.451099
S1	N11	1.634833
S1	C19	1.773727
S1	O3	1.450804
O4	N9	1.206692
O5	N10	1.205408
O6	N9	1.207030
O7	N10	1.207309
N8	C12	1.461704
N8	C13	1.461409
N8	C14	1.356077
N9	C17	1.457154
N10	C18	1.457558
N11	H41	1.014498
N11	H40	1.014387
C12	H25	1.092229
C12	H24	1.090898
C12	C15	1.525434
C13	H27	1.090526
C13	H26	1.093139
C13	C16	1.526193
C14	C17	1.415781
C14	C18	1.417861
C15	H28	1.092516
C15	H29	1.093024
C15	C22	1.519080
C16	H31	1.092029
C16	H30	1.092415
C16	C23	1.521545
C17	C20	1.379840
C18	C21	1.379012
C19	C20	1.382311
C19	C21	1.383239
C20	H32	1.082612
C21	H33	1.082654
C22	H34	1.090733
C22	H36	1.088098
C22	H35	1.091764
C23	H37	1.089808
C23	H39	1.091189
C23	H38	1.091172

Solvation input


CPCM Dielectric	-0.04307665Eh
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	-1536.60078377	Eh
Nuclear Repulsion	2312.47689813	Eh
Electronic Energy	-3849.07768190	Eh
One Electron Energy	-6698.66297341	Eh
Two Electron Energy	2849.58529150	Eh
Potential Energy	-3067.72219639	Eh
Kinetic Energy	1531.12141262	Eh
Virial Ratio	2.00357867
Dispersion correction	-0.023675584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.96587	-34.04041	1.92547
y	2.15594	-2.25122	-0.09528
z	5.56794	-3.45968	2.10826
μ [Debye]			7.26138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.60078377	Eh
Final Single Point Energy	-1536.62445936
CPCM Dielectric	-0.04307665	Eh
Nuclear Repulsion	2312.47689813	Eh
Dispersion correction	-0.023675584	Eh

Report data

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