Fenamiphos_CONF129_gas

Title:	Fenamiphos_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383738
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_CONF129_gas
S	-4.618081	1.535384	-0.093821
P	1.856510	-0.696557	0.412078
O	0.491320	-1.438338	-0.056089
O	1.875583	0.587141	-0.561182
O	1.995190	-0.369781	1.842255
N	2.945681	-1.791757	-0.163708
C	4.317643	-1.836977	0.335918
C	5.205637	-0.769545	-0.295256
C	4.879071	-3.233990	0.115931
C	-0.697516	-0.750011	-0.019320
C	-2.458836	0.375405	-1.227494
C	-1.257368	-0.315370	-1.209920
C	1.897841	1.932523	-0.074284
C	-1.332972	-0.499191	1.181784
C	-3.104180	0.637227	-0.008476
C	-2.535871	0.192120	1.179274
C	-3.041304	0.848921	-2.524613
C	0.512288	2.533133	0.004624
C	-5.145653	1.621799	1.623263
H	4.259958	-1.654595	1.410423
H	2.837575	-2.083061	-1.125195
H	6.222606	-0.825360	0.095051
H	5.258801	-0.893858	-1.379007
H	4.828815	0.233066	-0.093086
H	4.951597	-3.467877	-0.949343
H	4.247799	-3.986449	0.586399
H	5.881790	-3.317146	0.535064
H	-0.742367	-0.516858	-2.140952
H	2.387243	1.973702	0.900681
H	2.514620	2.490494	-0.780604
H	-0.895743	-0.835687	2.112132
H	-3.016755	0.381665	2.128286
H	-2.417971	0.553555	-3.366825
H	-4.040031	0.438924	-2.689614
H	-3.136508	1.936984	-2.546440
H	-0.103325	2.030584	0.749896
H	0.588474	3.583765	0.288780
H	-0.002731	2.479445	-0.953714
H	-5.312050	0.633001	2.048319
H	-6.094000	2.155715	1.619284
H	-4.442536	2.178222	2.241320

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	1.762347
S1	C19	1.798382
P2	O3	1.622702
P2	O5	1.473574
P2	O4	1.611049
P2	N6	1.648419
O3	C10	1.374219
O4	C13	1.430950
N6	H21	1.010447
N6	C7	1.460805
C7	C8	1.525230
C7	C9	1.521592
C7	H20	1.091399
C8	H24	1.089998
C8	H22	1.090725
C8	H23	1.092152
C9	H27	1.089969
C9	H26	1.089054
C9	H25	1.093056
C10	C14	1.381798
C10	C12	1.385596
C11	C12	1.386003
C11	C15	1.403932
C11	C17	1.498667
C12	H28	1.082887
C13	C18	1.512189
C13	H30	1.091163
C13	H29	1.091681
C14	H31	1.081640
C14	C16	1.387402
C15	C16	1.389908
C16	H32	1.080648
C17	H35	1.092438
C17	H33	1.088626
C17	H34	1.092144
C18	H37	1.091044
C18	H36	1.089479
C18	H38	1.089284
C19	H39	1.089074
C19	H41	1.089025
C19	H40	1.088322

Total SCF energy

	Value	Units
Total Energy	-1528.82895757	Eh
Nuclear Repulsion	1838.85774116	Eh
Electronic Energy	-3367.68669873	Eh
One Electron Energy	-5753.26034341	Eh
Two Electron Energy	2385.57364468	Eh
Potential Energy	-3052.59016452	Eh
Kinetic Energy	1523.76120695	Eh
Virial Ratio	2.00332582
Dispersion correction	-0.020317497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.39993	-11.28348	0.11645
y	4.12398	-3.76732	0.35666
z	-2.53491	1.92334	-0.61157
μ [Debye]			1.82369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82895757	Eh
Final Single Point Energy	-1528.84927507
Nuclear Repulsion	1838.85774116	Eh
Dispersion correction	-0.020317497	Eh

Report data

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