Phoxim_CONF103_octanol

Title:	Phoxim_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395816
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Phoxim_CONF103_octanol
S	-2.027013	-0.513606	2.454907
P	-2.063510	0.031226	0.626361
O	-2.253154	-1.085253	-0.486203
O	-3.120141	1.157251	0.301913
O	-0.709076	0.820592	0.080695
N	0.424130	0.083559	0.216971
N	1.185693	2.857447	-1.629076
C	-2.320983	-2.505636	-0.239715
C	-3.427599	1.666696	-1.022537
C	2.761208	0.006844	-0.242515
C	-0.959787	-3.142448	-0.341244
C	-2.887664	3.062712	-1.196514
C	3.819969	0.490491	-1.008403
C	2.969478	-1.077050	0.613803
C	1.435662	0.629924	-0.333209
C	5.069750	-0.104587	-0.923022
C	4.217972	-1.665464	0.692959
C	5.272008	-1.181919	-0.074553
C	1.292037	1.871344	-1.048444
H	-2.772969	-2.689844	0.736173
H	-2.996470	-2.892392	-1.001442
H	-3.045946	0.998617	-1.795581
H	-4.514920	1.657565	-1.087346
H	-0.295137	-2.806330	0.454667
H	-1.067201	-4.224236	-0.251425
H	-0.489812	-2.932670	-1.302589
H	-1.798288	3.086599	-1.205707
H	-3.235007	3.453734	-2.153915
H	-3.247142	3.732791	-0.415235
H	3.681369	1.328984	-1.679579
H	2.160824	-1.451704	1.227056
H	5.884713	0.277603	-1.523247
H	4.372492	-2.501226	1.362543
H	6.248652	-1.643055	-0.005634

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	P2	1.908338
P2	O5	1.659922
P2	O3	1.587542
P2	O4	1.577868
O3	C8	1.443206
O4	C9	1.451975
O5	N6	1.358655
N6	C15	1.274523
N7	C19	1.149279
C8	H20	1.091138
C8	H21	1.089078
C8	C11	1.506218
C9	H23	1.089289
C9	C12	1.506870
C9	H22	1.090681
C10	C15	1.467490
C10	C13	1.393368
C10	C14	1.396955
C11	H26	1.090444
C11	H25	1.090812
C11	H24	1.090050
C12	H27	1.089677
C12	H28	1.090945
C12	H29	1.090242
C13	H30	1.082939
C13	C16	1.386853
C14	C17	1.382474
C14	H31	1.081835
C15	C19	1.439900
C16	C18	1.386165
C16	H32	1.081898
C17	H33	1.081997
C17	C18	1.390641
C18	H34	1.082234

Solvation input


CPCM Dielectric	-0.02201724Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.16045654	Eh
Nuclear Repulsion	1732.87348213	Eh
Electronic Energy	-3274.03393866	Eh
One Electron Energy	-5558.52340302	Eh
Two Electron Energy	2284.48946436	Eh
Potential Energy	-3077.43115490	Eh
Kinetic Energy	1536.27069836	Eh
Virial Ratio	2.00318288
Dispersion correction	-0.015692111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67331	0.05706	0.73037
y	-6.61941	4.98683	-1.63258
z	-9.03131	7.47485	-1.55646
μ [Debye]			6.02642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.16045654	Eh
Final Single Point Energy	-1541.17614865
CPCM Dielectric	-0.02201724	Eh
Nuclear Repulsion	1732.87348213	Eh
Dispersion correction	-0.015692111	Eh

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