Phoxim_CONF101_octanol

Title:	Phoxim_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395817
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_CONF101_octanol
S	-1.805858	1.093831	2.336404
P	-1.850621	0.387477	0.565077
O	-3.076722	-0.575313	0.301939
O	-1.746001	1.412670	-0.646772
O	-0.622465	-0.632789	0.138811
N	0.600726	-0.035386	0.189915
N	1.037058	-3.232971	-0.940685
C	-3.326338	-1.272324	-0.945899
C	-2.359440	2.717500	-0.606173
C	2.934208	-0.344017	-0.168844
C	-3.023627	-2.743110	-0.799534
C	-3.867244	2.646778	-0.648831
C	3.246642	0.914517	0.352120
C	3.951695	-1.145582	-0.683256
C	1.543377	-0.812435	-0.173982
C	4.556035	1.357029	0.353368
C	5.263269	-0.694105	-0.678498
C	5.568966	0.554902	-0.161349
C	1.257513	-2.158522	-0.596706
H	-4.382866	-1.110114	-1.160330
H	-2.752453	-0.828762	-1.762072
H	-2.012238	3.248565	0.282802
H	-1.967375	3.232123	-1.481292
H	-3.580335	-3.185405	0.027907
H	-3.324094	-3.256160	-1.713827
H	-1.960732	-2.931642	-0.646932
H	-4.286095	2.211391	0.259336
H	-4.266175	3.658121	-0.738856
H	-4.217967	2.072727	-1.508045
H	2.467581	1.543394	0.761846
H	3.735465	-2.124398	-1.093340
H	4.789567	2.331479	0.761762
H	6.045556	-1.324340	-1.080212
H	6.593284	0.904443	-0.155417

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	1.907495
P2	O4	1.590768
P2	O3	1.580990
P2	O5	1.652578
O3	C8	1.450942
O4	C9	1.442407
O5	N6	1.362240
N6	C15	1.274683
N7	C19	1.149505
C8	C11	1.508731
C8	H20	1.090204
C8	H21	1.091893
C9	H22	1.092179
C9	C12	1.510064
C9	H23	1.088295
C10	C13	1.397471
C10	C15	1.467601
C10	C14	1.393702
C11	H26	1.090219
C11	H24	1.090966
C11	H25	1.090611
C12	H28	1.090901
C12	H29	1.091233
C12	H27	1.090764
C13	C16	1.382146
C13	H30	1.081803
C14	C17	1.387112
C14	H31	1.083054
C15	C19	1.439571
C16	H32	1.082070
C16	C18	1.390816
C17	H33	1.081916
C17	C18	1.385970
C18	H34	1.082331

Solvation input


CPCM Dielectric	-0.02294894Eh
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	-1541.16152302	Eh
Nuclear Repulsion	1720.65287037	Eh
Electronic Energy	-3261.81439340	Eh
One Electron Energy	-5534.16660992	Eh
Two Electron Energy	2272.35221652	Eh
Potential Energy	-3077.42233655	Eh
Kinetic Energy	1536.26081353	Eh
Virial Ratio	2.00319002
Dispersion correction	-0.015314863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.94420	7.39341	0.44920
y	3.89455	-2.67763	1.21693
z	-9.79179	7.92242	-1.86937
μ [Debye]			5.78348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.16152302	Eh
Final Single Point Energy	-1541.17683789
CPCM Dielectric	-0.02294894	Eh
Nuclear Repulsion	1720.65287037	Eh
Dispersion correction	-0.015314863	Eh

Report data

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