Fenamiphos_CONF47_gas

Title:	Fenamiphos_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383699
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_CONF47_gas
S	-4.907946	-0.538724	0.038484
P	2.060309	0.588939	0.555862
O	0.866840	0.580267	-0.548445
O	3.228243	1.109220	-0.403749
O	1.798314	1.366098	1.777514
N	2.389024	-0.996595	0.826392
C	2.660168	-2.012947	-0.184291
C	1.879713	-3.279340	0.140990
C	4.153878	-2.280139	-0.319905
C	-0.449684	0.299244	-0.303972
C	-2.669376	0.230273	-1.267270
C	-1.312736	0.484451	-1.375750
C	3.291243	2.491316	-0.774957
C	-0.946565	-0.149859	0.907408
C	-3.173555	-0.231573	-0.041871
C	-2.304316	-0.414884	1.024037
C	-3.576153	0.454594	-2.438928
C	4.197073	3.263779	0.157030
C	-5.157792	-1.056800	1.741425
H	2.291813	-1.623279	-1.135598
H	2.688865	-1.216055	1.764532
H	2.200980	-3.703351	1.095301
H	0.812049	-3.071955	0.203734
H	2.037120	-4.040546	-0.623700
H	4.349719	-3.015418	-1.101254
H	4.566729	-2.674352	0.611628
H	4.691801	-1.366636	-0.569262
H	-0.910240	0.842007	-2.315622
H	3.672438	2.509739	-1.796455
H	2.293061	2.937170	-0.795832
H	-0.310067	-0.285014	1.769709
H	-2.667600	-0.762999	1.980479
H	-4.085265	-0.465006	-2.734999
H	-4.351482	1.187717	-2.206601
H	-3.021599	0.819742	-3.301730
H	5.203977	2.846702	0.165299
H	4.266443	4.301548	-0.171636
H	3.807763	3.255279	1.173996
H	-4.627483	-1.979969	1.971195
H	-6.225299	-1.241317	1.845784
H	-4.873976	-0.279860	2.449827

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	1.763210
S1	C19	1.797452
P2	O5	1.471411
P2	N6	1.641694
P2	O4	1.598629
P2	O3	1.626019
O3	C10	1.368202
O4	C13	1.432464
N6	C7	1.458757
N6	H21	1.009046
C7	C8	1.522718
C7	C9	1.523467
C7	H20	1.092022
C8	H22	1.092569
C8	H24	1.090395
C8	H23	1.089427
C9	H27	1.089049
C9	H25	1.090640
C9	H26	1.092522
C10	C12	1.388477
C10	C14	1.384206
C11	C15	1.403247
C11	C12	1.384502
C11	C17	1.498448
C12	H28	1.083148
C13	H29	1.090462
C13	H30	1.093430
C13	C18	1.511895
C14	H31	1.080259
C14	C16	1.388283
C15	C16	1.387566
C16	H32	1.080713
C17	H35	1.088710
C17	H34	1.092053
C17	H33	1.092024
C18	H37	1.090779
C18	H36	1.089898
C18	H38	1.088969
C19	H39	1.089157
C19	H41	1.089046
C19	H40	1.088351

Total SCF energy

	Value	Units
Total Energy	-1528.83136749	Eh
Nuclear Repulsion	1814.87321837	Eh
Electronic Energy	-3343.70458587	Eh
One Electron Energy	-5705.21572198	Eh
Two Electron Energy	2361.51113611	Eh
Potential Energy	-3052.59537833	Eh
Kinetic Energy	1523.76401084	Eh
Virial Ratio	2.00332555
Dispersion correction	-0.018608547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.14307	-8.77179	0.37128
y	-7.21674	6.41872	-0.79802
z	-2.65835	2.25176	-0.40659
μ [Debye]			2.46436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83136749	Eh
Final Single Point Energy	-1528.84997604
Nuclear Repulsion	1814.87321837	Eh
Dispersion correction	-0.018608547	Eh

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