Fenamiphos_CONF518_gas

Title:	Fenamiphos_CONF518_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383693
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_CONF518_gas
S	-4.764546	1.305564	0.130452
P	1.869023	-0.629300	-0.025350
O	0.546615	-1.096937	-0.846055
O	1.946325	0.930650	-0.412036
O	1.900426	-0.899915	1.423296
N	3.002950	-1.429314	-0.908813
C	4.301737	-1.797176	-0.349135
C	5.267183	-0.618648	-0.284503
C	4.876667	-2.948879	-1.160196
C	-0.675183	-0.534355	-0.588981
C	-2.528182	-0.134919	0.906655
C	-1.278569	-0.689180	0.651072
C	1.878142	1.986778	0.549885
C	-1.307375	0.163965	-1.602844
C	-3.162671	0.584364	-0.113721
C	-2.554392	0.712116	-1.357177
C	-3.160338	-0.319820	2.253667
C	0.500592	2.609034	0.598204
C	-4.281296	2.903387	0.837942
H	4.113323	-2.150673	0.665956
H	2.994504	-1.291597	-1.908942
H	5.451642	-0.205667	-1.278408
H	4.873652	0.181044	0.343186
H	6.227958	-0.922558	0.133017
H	5.077365	-2.646291	-2.191247
H	4.189137	-3.793290	-1.181760
H	5.820242	-3.287672	-0.732990
H	-0.769956	-1.252036	1.423266
H	2.169767	1.621089	1.536091
H	2.617661	2.725253	0.235868
H	-0.832190	0.270635	-2.568535
H	-3.067787	1.255307	-2.139608
H	-2.533746	-0.935259	2.897020
H	-3.316634	0.633523	2.760289
H	-4.137590	-0.794384	2.171674
H	0.515475	3.472257	1.265070
H	0.183140	2.949519	-0.386915
H	-0.245663	1.908952	0.972814
H	-3.669709	3.471371	0.140035
H	-3.741376	2.780820	1.775152
H	-5.196330	3.459442	1.036052

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	C19	1.813039
S1	C15	1.773627
P2	O5	1.474040
P2	O4	1.609020
P2	O3	1.625117
P2	N6	1.645090
O3	C10	1.369444
O4	C13	1.430156
N6	H21	1.009602
N6	C7	1.461304
C7	H20	1.091270
C7	C9	1.521442
C7	C8	1.524858
C8	H22	1.091982
C8	H23	1.090123
C8	H24	1.090767
C9	H26	1.089125
C9	H25	1.093117
C9	H27	1.089780
C10	C12	1.387724
C10	C14	1.383920
C11	C17	1.499417
C11	C12	1.390705
C11	C15	1.400397
C12	H28	1.082487
C13	C18	1.512343
C13	H30	1.091256
C13	H29	1.091502
C14	H31	1.081544
C14	C16	1.384151
C15	C16	1.390146
C16	H32	1.082049
C17	H34	1.090852
C17	H33	1.088708
C17	H35	1.089475
C18	H36	1.090910
C18	H38	1.089653
C18	H37	1.089571
C19	H39	1.087988
C19	H40	1.088531
C19	H41	1.088913

Total SCF energy

	Value	Units
Total Energy	-1528.82745863	Eh
Nuclear Repulsion	1839.71818715	Eh
Electronic Energy	-3368.54564578	Eh
One Electron Energy	-5754.88182156	Eh
Two Electron Energy	2386.33617578	Eh
Potential Energy	-3052.59577410	Eh
Kinetic Energy	1523.76831547	Eh
Virial Ratio	2.00332015
Dispersion correction	-0.020720327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.66242	-12.81671	0.84572
y	6.45943	-5.59794	0.86149
z	4.51918	-4.96929	-0.45011
μ [Debye]			3.27488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82745863	Eh
Final Single Point Energy	-1528.84817896
Nuclear Repulsion	1839.71818715	Eh
Dispersion correction	-0.020720327	Eh

Report data

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