Fenamiphos_CONF166_gas

Title:	Fenamiphos_CONF166_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383731
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_CONF166_gas
S	-4.652740	-0.601726	0.402898
P	2.241155	0.511126	0.771470
O	0.977555	1.143050	-0.048012
O	3.418535	1.075136	-0.151061
O	2.322216	0.847539	2.202648
N	2.140947	-1.095654	0.459307
C	1.982550	-1.729836	-0.843698
C	0.869855	-2.767030	-0.777179
C	3.295468	-2.326621	-1.335411
C	-0.310706	0.716566	0.108507
C	-2.430074	0.304180	-0.987045
C	-1.100868	0.703661	-1.033296
C	4.050748	2.329407	0.124739
C	-0.836340	0.328088	1.331367
C	-2.955949	-0.112953	0.242640
C	-2.157075	-0.087327	1.379531
C	-3.261631	0.329152	-2.234697
C	3.223425	3.514481	-0.323693
C	-4.560618	-2.329259	-0.138074
H	1.679136	-0.951149	-1.547206
H	2.412378	-1.701443	1.218674
H	0.707821	-3.226729	-1.752634
H	1.122226	-3.566842	-0.076899
H	-0.065517	-2.312763	-0.451359
H	4.069460	-1.562819	-1.399745
H	3.175123	-2.775186	-2.322256
H	3.647051	-3.109989	-0.660052
H	-0.666700	1.025459	-1.972301
H	4.281918	2.400559	1.189683
H	4.994995	2.296899	-0.419024
H	-0.239786	0.363427	2.232850
H	-2.583877	-0.390861	2.326336
H	-2.715505	0.782259	-3.060848
H	-3.553973	-0.674907	-2.546370
H	-4.182646	0.891092	-2.083354
H	3.803222	4.429271	-0.195904
H	2.951395	3.432770	-1.375459
H	2.309912	3.618550	0.260209
H	-4.238565	-2.413139	-1.174562
H	-5.563808	-2.745026	-0.054988
H	-3.889981	-2.903399	0.497989

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	1.773043
S1	C19	1.812597
P2	O5	1.472418
P2	N6	1.639887
P2	O4	1.598560
P2	O3	1.633268
O3	C10	1.366017
O4	C13	1.431417
N6	H21	1.008610
N6	C7	1.457772
C7	C8	1.522592
C7	H20	1.092400
C7	C9	1.523709
C8	H23	1.092604
C8	H24	1.089696
C8	H22	1.090454
C9	H27	1.092422
C9	H26	1.090668
C9	H25	1.089310
C10	C12	1.388610
C10	C14	1.386576
C11	C12	1.388709
C11	C17	1.499582
C11	C15	1.400953
C12	H28	1.083414
C13	H29	1.092066
C13	H30	1.090109
C13	C18	1.513260
C14	C16	1.385363
C14	H31	1.081572
C15	C16	1.389740
C16	H32	1.082004
C17	H33	1.089075
C17	H35	1.089472
C17	H34	1.091210
C18	H36	1.090567
C18	H37	1.089444
C18	H38	1.089164
C19	H40	1.089108
C19	H39	1.088605
C19	H41	1.088102

Total SCF energy

	Value	Units
Total Energy	-1528.82943944	Eh
Nuclear Repulsion	1848.54662394	Eh
Electronic Energy	-3377.37606338	Eh
One Electron Energy	-5772.38024097	Eh
Two Electron Energy	2395.00417758	Eh
Potential Energy	-3052.58793884	Eh
Kinetic Energy	1523.75849940	Eh
Virial Ratio	2.00332792
Dispersion correction	-0.020643365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.26601	-3.79053	0.47548
y	-9.42257	8.53973	-0.88284
z	-13.72713	12.40206	-1.32507
μ [Debye]			4.22374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82943944	Eh
Final Single Point Energy	-1528.85008281
Nuclear Repulsion	1848.54662394	Eh
Dispersion correction	-0.020643365	Eh

Report data

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