Fenamiphos_CONF338_water

Title:	Fenamiphos_CONF338_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383540
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H22NO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenamiphos_CONF338_water
S	-4.637909	0.242861	-0.861511
P	2.133233	0.062885	0.709281
O	0.764704	-0.308625	1.502007
O	1.808077	1.580445	0.342896
O	3.288282	-0.197643	1.601345
N	2.238753	-0.721814	-0.727688
C	2.963089	-1.988354	-0.888736
C	3.320799	-2.159028	-2.354934
C	2.182344	-3.182661	-0.361099
C	-0.484455	-0.193813	0.914396
C	-2.467891	1.117894	0.499640
C	-1.196282	0.989595	1.042136
C	2.793806	2.422610	-0.290140
C	-1.031923	-1.271651	0.245706
C	-3.024638	0.024880	-0.187326
C	-2.301775	-1.157637	-0.303161
C	-3.222860	2.403042	0.647682
C	3.576400	3.206019	0.734239
C	-5.014532	-1.364078	-1.579005
H	3.889855	-1.898653	-0.320319
H	1.475531	-0.589353	-1.382374
H	2.422710	-2.228966	-2.972773
H	3.920520	-1.324432	-2.718107
H	3.894500	-3.074301	-2.500277
H	2.766400	-4.097869	-0.466798
H	1.250280	-3.316406	-0.913304
H	1.939579	-3.067340	0.696240
H	-0.765688	1.824069	1.581727
H	3.456414	1.826612	-0.921162
H	2.233086	3.088886	-0.944175
H	-0.486667	-2.201691	0.156866
H	-2.711119	-2.012501	-0.822659
H	-4.169892	2.255706	1.171716
H	-2.643999	3.134619	1.208542
H	-3.461390	2.843857	-0.322984
H	4.256175	3.887317	0.222109
H	2.918538	3.803548	1.365380
H	4.173883	2.554603	1.371385
H	-4.334703	-1.621435	-2.389264
H	-6.019397	-1.280514	-1.990190
H	-5.016062	-2.154079	-0.829754

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	C15	1.762011
S1	C19	1.799693
P2	O5	1.482495
P2	O4	1.594664
P2	N6	1.640661
P2	O3	1.624594
O3	C10	1.385232
O4	C13	1.442788
N6	H21	1.014232
N6	C7	1.467897
C7	C8	1.518823
C7	H20	1.090889
C7	C9	1.521293
C8	H23	1.090005
C8	H24	1.089946
C8	H22	1.092328
C9	H25	1.090825
C9	H27	1.090963
C9	H26	1.091587
C10	C12	1.386892
C10	C14	1.381522
C11	C17	1.497832
C11	C15	1.405905
C11	C12	1.388435
C12	H28	1.083013
C13	H29	1.091994
C13	H30	1.089079
C13	C18	1.508488
C14	H31	1.081744
C14	C16	1.388084
C15	C16	1.390789
C16	H32	1.080848
C17	H34	1.088508
C17	H33	1.092332
C17	H35	1.092432
C18	H38	1.089626
C18	H37	1.090029
C18	H36	1.090201
C19	H39	1.088540
C19	H40	1.088949
C19	H41	1.088798

Solvation input


CPCM Dielectric	-0.04074563Eh
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	-1528.84482141	Eh
Nuclear Repulsion	1831.12550223	Eh
Electronic Energy	-3359.97032364	Eh
One Electron Energy	-5738.09904417	Eh
Two Electron Energy	2378.12872053	Eh
Potential Energy	-3052.54592737	Eh
Kinetic Energy	1523.70110596	Eh
Virial Ratio	2.00337580
Dispersion correction	-0.019272370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.45805	-7.65503	-1.19698
y	-3.42721	3.07333	-0.35388
z	-11.87615	9.00918	-2.86697
μ [Debye]			7.94794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84482141	Eh
Final Single Point Energy	-1528.86409378
CPCM Dielectric	-0.04074563	Eh
Nuclear Repulsion	1831.12550223	Eh
Dispersion correction	-0.019272370	Eh

Report data

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