Fenamiphos_CONF561_gas

Title:	Fenamiphos_CONF561_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383685
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_CONF561_gas
S	-4.736327	1.205437	0.441841
P	1.846212	-0.608845	0.290759
O	0.510943	-1.477983	-0.032334
O	1.721803	0.561382	-0.809200
O	2.021633	-0.121660	1.670667
N	2.982697	-1.686279	-0.216924
C	4.360201	-1.631411	0.268930
C	5.192193	-0.576742	-0.452832
C	4.983253	-3.014611	0.152440
C	-0.713599	-0.869988	0.089116
C	-2.677294	0.027630	-0.992982
C	-1.435045	-0.592360	-1.060357
C	1.721470	1.949555	-0.463768
C	-1.216017	-0.546977	1.338993
C	-3.174543	0.382401	0.267241
C	-2.450105	0.076914	1.413400
C	-3.434796	0.321044	-2.253126
C	0.320646	2.484613	-0.268098
C	-4.193849	2.926366	0.263581
H	4.303593	-1.368420	1.326497
H	2.872657	-2.078598	-1.141196
H	5.242820	-0.781248	-1.524341
H	4.770311	0.419995	-0.322250
H	6.213590	-0.555203	-0.070708
H	5.058784	-3.329456	-0.891474
H	4.392182	-3.755485	0.688917
H	5.991771	-3.017672	0.565792
H	-1.016379	-0.862885	-2.021722
H	2.321826	2.118745	0.432166
H	2.211751	2.458374	-1.295016
H	-0.651948	-0.774343	2.232879
H	-2.859438	0.341856	2.379381
H	-2.949794	-0.134169	-3.115451
H	-4.457251	-0.049775	-2.199735
H	-3.500195	1.394247	-2.440775
H	-0.302171	2.299901	-1.142880
H	-0.163349	2.033079	0.597465
H	0.363158	3.562280	-0.103059
H	-3.467211	3.186650	1.030642
H	-5.072558	3.558283	0.383685
H	-3.764052	3.112678	-0.719254

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	1.773991
S1	C19	1.813189
P2	O5	1.473862
P2	O4	1.610844
P2	N6	1.646270
P2	O3	1.625649
O3	C10	1.372556
O4	C13	1.430506
N6	H21	1.010100
N6	C7	1.461705
C7	C9	1.521514
C7	H20	1.091245
C7	C8	1.524952
C8	H23	1.090193
C8	H24	1.090750
C8	H22	1.092024
C9	H26	1.089067
C9	H27	1.089944
C9	H25	1.092972
C10	C14	1.385263
C10	C12	1.385226
C11	C12	1.390003
C11	C17	1.499288
C11	C15	1.400457
C12	H28	1.082907
C13	C18	1.512244
C13	H30	1.090984
C13	H29	1.091673
C14	C16	1.384828
C14	H31	1.081157
C15	C16	1.389897
C16	H32	1.082066
C17	H33	1.089059
C17	H34	1.088931
C17	H35	1.091446
C18	H38	1.091060
C18	H36	1.089616
C18	H37	1.089648
C19	H41	1.088762
C19	H39	1.088179
C19	H40	1.088978

Total SCF energy

	Value	Units
Total Energy	-1528.82684469	Eh
Nuclear Repulsion	1845.83074198	Eh
Electronic Energy	-3374.65758667	Eh
One Electron Energy	-5767.09225411	Eh
Two Electron Energy	2392.43466744	Eh
Potential Energy	-3052.59364243	Eh
Kinetic Energy	1523.76679774	Eh
Virial Ratio	2.00332075
Dispersion correction	-0.021180171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.26132	-12.50604	0.75527
y	7.87063	-7.34173	0.52890
z	-7.52248	6.33804	-1.18444
μ [Debye]			3.81529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82684469	Eh
Final Single Point Energy	-1528.84802486
Nuclear Repulsion	1845.83074198	Eh
Dispersion correction	-0.021180171	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License