Fenamiphos_CONF633_gas

Title:	Fenamiphos_CONF633_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383677
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_CONF633_gas
S	-4.683052	0.820553	0.536507
P	2.104553	-0.104405	0.076813
O	0.865508	-0.793290	-0.731606
O	1.902134	1.427675	-0.341352
O	2.148807	-0.402485	1.519507
N	3.437019	-0.585630	-0.765774
C	4.176148	-1.798968	-0.418284
C	5.613224	-1.656296	-0.898118
C	3.522808	-3.060979	-0.970054
C	-0.422911	-0.408127	-0.444341
C	-2.328348	-0.407331	1.037425
C	-1.025555	-0.785236	0.746261
C	1.903805	2.476249	0.634306
C	-1.118914	0.352774	-1.363919
C	-3.035587	0.367067	0.104804
C	-2.423941	0.730501	-1.089762
C	-2.961533	-0.820002	2.331590
C	0.554671	2.623036	1.301171
C	-5.206812	1.838307	-0.850331
H	4.180809	-1.853984	0.671701
H	3.466067	-0.343396	-1.746591
H	6.078098	-0.763183	-0.482365
H	6.206629	-2.520539	-0.599732
H	5.662594	-1.589814	-1.988018
H	3.468746	-3.030152	-2.060471
H	2.509289	-3.184142	-0.589715
H	4.094007	-3.947723	-0.691806
H	-0.468501	-1.378103	1.460434
H	2.684561	2.304831	1.378548
H	2.164724	3.379247	0.082026
H	-0.648342	0.649280	-2.291637
H	-2.950839	1.321409	-1.825309
H	-3.849163	-1.434196	2.164775
H	-2.268202	-1.396972	2.940731
H	-3.277845	0.045931	2.916972
H	0.321923	1.754198	1.915113
H	0.558549	3.500702	1.948886
H	-0.240922	2.745957	0.566327
H	-5.238137	1.277408	-1.783382
H	-4.579830	2.720837	-0.968873
H	-6.217843	2.166259	-0.616328

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	1.798184
S1	C15	1.762430
P2	N6	1.648331
P2	O4	1.600970
P2	O5	1.473830
P2	O3	1.631973
O3	C10	1.375098
O4	C13	1.432277
N6	H21	1.010704
N6	C7	1.462618
C7	H20	1.091383
C7	C9	1.524459
C7	C8	1.521770
C8	H22	1.089316
C8	H24	1.093041
C8	H23	1.089991
C9	H27	1.090874
C9	H25	1.092191
C9	H26	1.089517
C10	C14	1.381671
C10	C12	1.386695
C11	C15	1.403446
C11	C12	1.387393
C11	C17	1.498694
C12	H28	1.082517
C13	C18	1.512091
C13	H30	1.090182
C13	H29	1.092181
C14	H31	1.081672
C14	C16	1.385978
C15	C16	1.390390
C16	H32	1.080659
C17	H34	1.088419
C17	H35	1.092046
C17	H33	1.092222
C18	H37	1.090801
C18	H38	1.089988
C18	H36	1.089025
C19	H41	1.088344
C19	H40	1.089044
C19	H39	1.089116

Total SCF energy

	Value	Units
Total Energy	-1528.82987753	Eh
Nuclear Repulsion	1838.58542772	Eh
Electronic Energy	-3367.41530526	Eh
One Electron Energy	-5752.88215884	Eh
Two Electron Energy	2385.46685358	Eh
Potential Energy	-3052.58997237	Eh
Kinetic Energy	1523.76009484	Eh
Virial Ratio	2.00332715
Dispersion correction	-0.019811085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.94461	-7.87789	0.06672
y	-0.34150	0.96779	0.62629
z	-0.86861	-0.16095	-1.02956
μ [Debye]			3.06778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82987753	Eh
Final Single Point Energy	-1528.84968862
Nuclear Repulsion	1838.58542772	Eh
Dispersion correction	-0.019811085	Eh

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