Fenamiphos_CONF328_gas

Title:	Fenamiphos_CONF328_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383710
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_CONF328_gas
S	-4.685911	1.183934	-0.215304
P	2.174865	0.222686	0.754136
O	0.833900	-0.692399	0.765953
O	2.031038	0.810344	-0.729522
O	2.326712	1.196131	1.849104
N	3.390384	-0.881026	0.698513
C	3.476445	-2.012032	-0.218196
C	3.059282	-3.310447	0.461687
C	4.881508	-2.101548	-0.798336
C	-0.427252	-0.205439	0.548760
C	-2.581531	-0.598986	-0.474965
C	-1.270693	-0.984832	-0.228352
C	2.857466	1.904352	-1.139122
C	-0.873396	0.986126	1.099006
C	-3.035726	0.604652	0.078062
C	-2.177525	1.379983	0.847526
C	-3.467449	-1.462012	-1.321968
C	2.204065	3.234538	-0.838727
C	-5.557489	0.352187	1.139543
H	2.783778	-1.812749	-1.038974
H	3.929039	-0.962567	1.548004
H	2.046939	-3.237780	0.856320
H	3.093440	-4.146333	-0.237982
H	3.730164	-3.550114	1.289874
H	5.153475	-1.176565	-1.305677
H	4.955789	-2.919159	-1.515923
H	5.619651	-2.284918	-0.014416
H	-0.891396	-1.908544	-0.647822
H	3.844027	1.841282	-0.669576
H	3.002407	1.777333	-2.212485
H	-0.226026	1.591299	1.718789
H	-2.541146	2.310920	1.262500
H	-3.849601	-0.914853	-2.183122
H	-2.929701	-2.337031	-1.684094
H	-4.336243	-1.815085	-0.764957
H	2.815138	4.044089	-1.239555
H	1.218020	3.297608	-1.297962
H	2.099535	3.387260	0.233805
H	-5.172927	0.671588	2.106010
H	-5.482750	-0.730980	1.061091
H	-6.607228	0.633589	1.069339

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	1.813026
S1	C15	1.773342
P2	O4	1.602270
P2	O5	1.472959
P2	N6	1.642790
P2	O3	1.623486
O3	C10	1.369236
O4	C13	1.430947
N6	H21	1.009174
N6	C7	1.458402
C7	C8	1.523859
C7	C9	1.522753
C7	H20	1.092327
C8	H24	1.092436
C8	H22	1.088969
C8	H23	1.090600
C9	H25	1.089474
C9	H26	1.090384
C9	H27	1.092250
C10	C12	1.386632
C10	C14	1.386233
C11	C12	1.388521
C11	C17	1.499026
C11	C15	1.400313
C12	H28	1.083081
C13	H29	1.094419
C13	H30	1.090527
C13	C18	1.512139
C14	H31	1.081413
C14	C16	1.385322
C15	C16	1.389144
C16	H32	1.082159
C17	H34	1.089021
C17	H33	1.089500
C17	H35	1.090745
C18	H36	1.090617
C18	H38	1.088382
C18	H37	1.089568
C19	H41	1.089067
C19	H39	1.088101
C19	H40	1.088573

Total SCF energy

	Value	Units
Total Energy	-1528.83054119	Eh
Nuclear Repulsion	1821.05286221	Eh
Electronic Energy	-3349.88340340	Eh
One Electron Energy	-5717.57369424	Eh
Two Electron Energy	2367.69029084	Eh
Potential Energy	-3052.59915254	Eh
Kinetic Energy	1523.76861135	Eh
Virial Ratio	2.00332198
Dispersion correction	-0.019379622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.15188	-7.53068	0.62120
y	-9.16573	8.12473	-1.04101
z	-6.84928	6.18861	-0.66066
μ [Debye]			3.50921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83054119	Eh
Final Single Point Energy	-1528.84992081
Nuclear Repulsion	1821.05286221	Eh
Dispersion correction	-0.019379622	Eh

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