Fenamiphos_CONF507_gas

Title:	Fenamiphos_CONF507_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383695
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_CONF507_gas
S	-4.765260	1.329819	-0.075277
P	1.841635	-0.624953	-0.042298
O	0.581767	-1.024670	-0.985229
O	1.963504	0.952072	-0.345441
O	1.754128	-0.955271	1.391137
N	3.028081	-1.411207	-0.869405
C	4.281596	-1.806748	-0.232713
C	5.262543	-0.646823	-0.100369
C	4.885206	-2.965524	-1.012212
C	-0.650510	-0.470729	-0.746100
C	-2.650515	-0.341908	0.601928
C	-1.386644	-0.868757	0.358698
C	1.940715	1.933695	0.694315
C	-1.153707	0.464178	-1.633786
C	-3.153944	0.619526	-0.284091
C	-2.406850	1.001042	-1.394384
C	-3.424716	-0.806950	1.798225
C	0.533744	2.308016	1.103681
C	-4.457071	2.476770	1.292996
H	4.022825	-2.161761	0.766270
H	3.090024	-1.243548	-1.863623
H	4.845754	0.158641	0.504726
H	6.189128	-0.970623	0.375279
H	5.517305	-0.233771	-1.078618
H	5.794139	-3.322940	-0.528790
H	5.154599	-2.662091	-2.027173
H	4.185205	-3.797092	-1.081113
H	-0.972512	-1.609611	1.030622
H	2.506798	1.583916	1.560178
H	2.462583	2.798791	0.283730
H	-0.573844	0.766398	-2.495262
H	-2.815189	1.737211	-2.074052
H	-3.339399	-0.099986	2.626217
H	-4.485005	-0.908037	1.570286
H	-3.052980	-1.765087	2.157621
H	0.570764	3.123416	1.827466
H	-0.055741	2.639591	0.249437
H	0.019098	1.469535	1.571119
H	-4.197876	1.954711	2.211752
H	-5.380074	3.029599	1.460940
H	-3.667985	3.181676	1.039754

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	1.811808
S1	C15	1.773262
P2	O5	1.473602
P2	O4	1.610514
P2	N6	1.646194
P2	O3	1.623626
O3	C10	1.372057
O4	C13	1.430103
N6	C7	1.460524
N6	H21	1.010156
C7	H20	1.091313
C7	C9	1.521422
C7	C8	1.524860
C8	H24	1.092010
C8	H22	1.090241
C8	H23	1.090710
C9	H27	1.089153
C9	H26	1.093065
C9	H25	1.089772
C10	C12	1.385965
C10	C14	1.383924
C11	C12	1.390719
C11	C15	1.401009
C11	C17	1.498926
C12	H28	1.082521
C13	C18	1.512370
C13	H30	1.090558
C13	H29	1.092023
C14	H31	1.081535
C14	C16	1.384162
C15	C16	1.391565
C16	H32	1.081958
C17	H33	1.092084
C17	H34	1.089214
C17	H35	1.088751
C18	H36	1.090923
C18	H38	1.089224
C18	H37	1.089572
C19	H41	1.087971
C19	H39	1.088044
C19	H40	1.088926

Total SCF energy

	Value	Units
Total Energy	-1528.82718385	Eh
Nuclear Repulsion	1841.21080224	Eh
Electronic Energy	-3370.03798609	Eh
One Electron Energy	-5757.91620729	Eh
Two Electron Energy	2387.87822120	Eh
Potential Energy	-3052.59690597	Eh
Kinetic Energy	1523.76972212	Eh
Virial Ratio	2.00331905
Dispersion correction	-0.020796779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.22835	-12.34951	0.87884
y	3.83982	-3.12571	0.71411
z	7.71563	-7.87877	-0.16313
μ [Debye]			2.90802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82718385	Eh
Final Single Point Energy	-1528.84798062
Nuclear Repulsion	1841.21080224	Eh
Dispersion correction	-0.020796779	Eh

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