Phoxim_CONF102_water

Title:	Phoxim_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395804
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_CONF102_water
S	-1.874237	0.553749	2.579952
P	-2.067600	0.460726	0.683512
O	-2.527337	-0.913535	0.038969
O	-3.013776	1.553932	0.050980
O	-0.698511	0.841793	-0.176280
N	0.421517	0.193156	0.235373
N	1.117950	1.873482	-2.651040
C	-2.543808	-2.192963	0.711554
C	-3.705087	1.470786	-1.222265
C	2.731469	-0.168721	-0.243895
C	-1.227930	-2.913350	0.566944
C	-2.783872	1.475638	-2.417748
C	2.936461	-0.897944	0.930617
C	3.788990	0.010547	-1.133568
C	1.415745	0.408500	-0.535661
C	4.181489	-1.433711	1.202462
C	5.035187	-0.530188	-0.853825
C	5.235087	-1.251440	0.312833
C	1.248716	1.228247	-1.707004
H	-2.804730	-2.048910	1.760982
H	-3.350178	-2.746598	0.234697
H	-4.351232	0.592592	-1.219913
H	-4.342122	2.352796	-1.228427
H	-0.939525	-3.014433	-0.479469
H	-0.426490	-2.407908	1.105125
H	-1.329194	-3.915418	0.984015
H	-3.398354	1.561593	-3.314327
H	-2.103517	2.326693	-2.400833
H	-2.204421	0.557682	-2.507113
H	2.128052	-1.042024	1.634634
H	3.653082	0.570941	-2.050110
H	4.333039	-1.993720	2.115590
H	5.848367	-0.383754	-1.551732
H	6.208272	-1.670024	0.532377

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	1.908541
P2	O5	1.660981
P2	O3	1.585997
P2	O4	1.578114
O3	C8	1.445537
O4	C9	1.451198
O5	N6	1.358179
N6	C15	1.276462
N7	C19	1.150927
C8	H20	1.090931
C8	C11	1.507118
C8	H21	1.088181
C9	H23	1.088023
C9	H22	1.090291
C9	C12	1.509252
C10	C14	1.393559
C10	C15	1.466097
C10	C13	1.397593
C11	H24	1.090126
C11	H26	1.090111
C11	H25	1.089686
C12	H29	1.089217
C12	H27	1.090335
C12	H28	1.089708
C13	C16	1.382404
C13	H30	1.081630
C14	H31	1.082849
C14	C17	1.386960
C15	C19	1.439419
C16	H32	1.081841
C16	C18	1.390946
C17	H33	1.081563
C17	C18	1.386094
C18	H34	1.081897

Solvation input


CPCM Dielectric	-0.02613520Eh
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	-1541.14906103	Eh
Nuclear Repulsion	1739.12448629	Eh
Electronic Energy	-3280.27354732	Eh
One Electron Energy	-5571.18486396	Eh
Two Electron Energy	2290.91131664	Eh
Potential Energy	-3077.41335885	Eh
Kinetic Energy	1536.26429782	Eh
Virial Ratio	2.00317964
Dispersion correction	-0.016119558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64713	1.03263	0.38550
y	-11.65580	9.43035	-2.22545
z	-7.11071	6.26881	-0.84190
μ [Debye]			6.12675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.14906103	Eh
Final Single Point Energy	-1541.16518059
CPCM Dielectric	-0.0261352	Eh
Nuclear Repulsion	1739.12448629	Eh
Dispersion correction	-0.016119558	Eh

Report data

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