Fenamiphos_CONF291_gas

Title:	Fenamiphos_CONF291_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383715
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_CONF291_gas
S	-4.452254	-1.247478	-0.425997
P	2.229236	0.468291	0.680181
O	0.972738	1.086501	-0.164941
O	3.404912	1.236152	-0.081926
O	2.148037	0.640517	2.140606
N	2.342182	-1.089335	0.192541
C	2.376183	-1.586150	-1.177142
C	1.303078	-2.647827	-1.378517
C	3.764804	-2.099405	-1.535263
C	-0.278802	0.540144	-0.158733
C	-2.128516	-0.568069	0.931419
C	-0.853652	-0.012528	0.977721
C	3.623758	2.637231	0.124783
C	-0.973508	0.557413	-1.358477
C	-2.834272	-0.540016	-0.277429
C	-2.247708	0.021731	-1.406000
C	-2.715027	-1.171083	2.172170
C	4.551572	2.889786	1.292083
C	-5.462278	0.092624	0.259615
H	2.146492	-0.741278	-1.830444
H	2.510051	-1.764073	0.923024
H	1.484395	-3.513358	-0.737156
H	0.313662	-2.254998	-1.145979
H	1.296519	-3.002093	-2.409883
H	4.511657	-1.317179	-1.405305
H	3.800716	-2.439682	-2.570911
H	4.045019	-2.944631	-0.902694
H	-0.311752	-0.006032	1.914949
H	4.059105	3.005813	-0.804639
H	2.675150	3.162942	0.264961
H	-0.517772	0.986202	-2.241110
H	-2.800297	0.030970	-2.336048
H	-3.510310	-0.545870	2.582014
H	-3.153689	-2.147210	1.970242
H	-1.959883	-1.283703	2.948053
H	4.748151	3.959080	1.379475
H	4.111535	2.546805	2.226928
H	5.506788	2.384084	1.151681
H	-6.503268	-0.219994	0.189237
H	-5.332606	1.010068	-0.310461
H	-5.229811	0.280379	1.306263

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	1.772129
S1	C19	1.812756
P2	O4	1.597696
P2	O5	1.472785
P2	N6	1.636077
P2	O3	1.635604
O3	C10	1.365612
O4	C13	1.433054
N6	C7	1.457399
N6	H21	1.008492
C7	C9	1.523138
C7	H20	1.092415
C7	C8	1.522913
C8	H24	1.090533
C8	H22	1.092412
C8	H23	1.089648
C9	H25	1.089292
C9	H26	1.090708
C9	H27	1.092278
C10	C14	1.386470
C10	C12	1.388318
C11	C12	1.391419
C11	C15	1.400069
C11	C17	1.499028
C12	H28	1.082633
C13	H29	1.090507
C13	H30	1.093563
C13	C18	1.512353
C14	H31	1.081941
C14	C16	1.383040
C15	C16	1.390428
C16	H32	1.081864
C17	H35	1.088540
C17	H33	1.091485
C17	H34	1.089047
C18	H38	1.089901
C18	H36	1.090720
C18	H37	1.088671
C19	H40	1.087890
C19	H41	1.088469
C19	H39	1.089194

Total SCF energy

	Value	Units
Total Energy	-1528.83019424	Eh
Nuclear Repulsion	1839.93333267	Eh
Electronic Energy	-3368.76352691	Eh
One Electron Energy	-5755.26978250	Eh
Two Electron Energy	2386.50625559	Eh
Potential Energy	-3052.59347944	Eh
Kinetic Energy	1523.76328520	Eh
Virial Ratio	2.00332526
Dispersion correction	-0.020344379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.94818	-5.69861	0.24958
y	-3.50222	3.56353	0.06131
z	-1.85729	1.13393	-0.72336
μ [Debye]			1.95123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83019424	Eh
Final Single Point Energy	-1528.85053862
Nuclear Repulsion	1839.93333267	Eh
Dispersion correction	-0.020344379	Eh

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