Phoxim_CONF83_water

Title:	Phoxim_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395801
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_CONF83_water
S	-2.195647	0.009600	2.057139
P	-2.097954	0.120857	0.151346
O	-3.167658	-0.663567	-0.712640
O	-2.110477	1.547699	-0.531165
O	-0.748635	-0.568736	-0.526937
N	0.394566	0.054134	-0.132852
N	1.260164	-2.754699	-1.866922
C	-3.779785	-1.900615	-0.276840
C	-2.172166	2.801790	0.188110
C	2.775217	-0.007847	-0.208216
C	-2.828087	-3.070049	-0.318690
C	-0.806302	3.270090	0.619733
C	3.925207	-0.657127	-0.652368
C	2.893310	1.165806	0.541597
C	1.448766	-0.549107	-0.522898
C	5.177081	-0.141948	-0.348956
C	4.143936	1.672506	0.840164
C	5.290040	1.021220	0.396211
C	1.342759	-1.771478	-1.274446
H	-4.191135	-1.761173	0.724082
H	-4.608956	-2.047460	-0.965210
H	-2.620792	3.498857	-0.516839
H	-2.845412	2.702518	1.040227
H	-2.377774	-3.190242	-1.303720
H	-2.034361	-2.984982	0.423964
H	-3.388263	-3.978075	-0.094188
H	-0.122698	3.350074	-0.225106
H	-0.903502	4.260526	1.065390
H	-0.368154	2.610532	1.367961
H	3.858938	-1.566262	-1.236754
H	2.010324	1.682855	0.892403
H	6.063437	-0.653834	-0.698213
H	4.226048	2.580502	1.422259
H	6.266699	1.422257	0.632347

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	1.911536
P2	O5	1.660201
P2	O4	1.581726
P2	O3	1.583054
O3	C8	1.447380
O4	C9	1.447034
O5	N6	1.360213
N6	C15	1.275685
N7	C19	1.150901
C8	H20	1.091099
C8	C11	1.508329
C8	H21	1.087631
C9	C12	1.507046
C9	H22	1.088173
C9	H23	1.090513
C10	C13	1.393310
C10	C15	1.466785
C10	C14	1.397722
C11	H24	1.089730
C11	H26	1.090280
C11	H25	1.090308
C12	H29	1.089420
C12	H28	1.090423
C12	H27	1.089709
C13	C16	1.387320
C13	H30	1.082786
C14	C17	1.382010
C14	H31	1.081697
C15	C19	1.438837
C16	H32	1.081497
C16	C18	1.385999
C17	H33	1.081681
C17	C18	1.390979
C18	H34	1.081875

Solvation input


CPCM Dielectric	-0.02383769Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.15064356	Eh
Nuclear Repulsion	1736.97479634	Eh
Electronic Energy	-3278.12543989	Eh
One Electron Energy	-5567.06582831	Eh
Two Electron Energy	2288.94038842	Eh
Potential Energy	-3077.43168714	Eh
Kinetic Energy	1536.28104358	Eh
Virial Ratio	2.00316973
Dispersion correction	-0.015722136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.91090	-0.25662	0.65428
y	5.47388	-3.98979	1.48408
z	1.93501	-1.67371	0.26130
μ [Debye]			4.17572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.15064356	Eh
Final Single Point Energy	-1541.16636569
CPCM Dielectric	-0.02383769	Eh
Nuclear Repulsion	1736.97479634	Eh
Dispersion correction	-0.015722136	Eh

Report data

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