butamifos_CONF117_gas

Title:	butamifos_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378673
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21N2O4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
butamifos_CONF117_gas
S	0.086411	2.102813	1.819254
P	0.687871	0.616835	0.763501
O	-0.250064	-0.731835	0.843437
O	0.676706	0.801701	-0.829521
O	-0.839771	-1.297608	-3.010264
O	0.112680	-2.300462	-1.373745
N	2.168852	0.050588	1.171477
N	-0.750630	-1.604075	-1.845489
C	2.866859	-1.092862	0.582198
C	4.357415	-0.777602	0.471614
C	2.626716	-2.369526	1.376797
C	4.678841	0.428122	-0.395473
C	-1.513189	-0.714148	0.347390
C	0.560855	2.076661	-1.471552
C	-1.793504	-1.119041	-0.956945
C	-2.546485	-0.256879	1.147060
C	-3.857365	-0.222525	0.685844
C	-3.090899	-1.069546	-1.438184
C	-4.115607	-0.636819	-0.616729
C	1.862631	2.843212	-1.469483
C	-4.952901	0.259365	1.587698
H	2.468402	-1.228132	-0.425846
H	4.858549	-1.662967	0.072262
H	4.766821	-0.634867	1.478337
H	2.485393	0.342982	2.084424
H	1.567419	-2.611630	1.422437
H	3.002679	-2.272313	2.397667
H	3.142201	-3.211422	0.914011
H	4.305964	0.291273	-1.411947
H	4.230921	1.338636	0.000388
H	5.755232	0.586987	-0.458757
H	-0.227469	2.656668	-0.987293
H	0.240026	1.847212	-2.487187
H	-2.306609	0.084290	2.145973
H	-3.297444	-1.374941	-2.454127
H	-5.127879	-0.616917	-0.998629
H	2.665779	2.268485	-1.929524
H	2.160366	3.114554	-0.456598
H	1.740418	3.766131	-2.037480
H	-4.703691	1.226163	2.025061
H	-5.114001	-0.436659	2.412021
H	-5.896285	0.365776	1.054962

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	P2	1.919505
P2	O4	1.603752
P2	N7	1.637188
P2	O3	1.644695
O3	C13	1.357152
O4	C14	1.432183
O5	N8	1.207712
O6	N8	1.205322
N7	C9	1.463537
N7	H25	1.009537
N8	C15	1.453394
C9	H22	1.092345
C9	C10	1.527539
C9	C11	1.522802
C10	H23	1.092927
C10	H24	1.096119
C10	C12	1.519515
C11	H27	1.092234
C11	H26	1.087570
C11	H28	1.090268
C12	H29	1.091322
C12	H30	1.089208
C12	H31	1.089890
C13	C15	1.394204
C13	C16	1.384293
C14	H32	1.091957
C14	H33	1.089538
C14	C20	1.510704
C15	C18	1.384657
C16	H34	1.082480
C16	C17	1.390074
C17	C21	1.498585
C17	C19	1.391052
C18	H35	1.080772
C18	C19	1.382775
C19	H36	1.082099
C20	H38	1.090050
C20	H37	1.089493
C20	H39	1.090567
C21	H41	1.090830
C21	H40	1.089996
C21	H42	1.088625

Total SCF energy

	Value	Units
Total Energy	-1658.10516881	Eh
Nuclear Repulsion	2225.68825125	Eh
Electronic Energy	-3883.79342006	Eh
One Electron Energy	-6701.34293148	Eh
Two Electron Energy	2817.54951142	Eh
Potential Energy	-3310.89025583	Eh
Kinetic Energy	1652.78508702	Eh
Virial Ratio	2.00321886
Dispersion correction	-0.023953879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.24359	-15.67407	-0.43049
y	4.04442	-3.86969	0.17473
z	1.22978	-0.92852	0.30126
μ [Debye]			1.40744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10516881	Eh
Final Single Point Energy	-1658.12912269
Nuclear Repulsion	2225.68825125	Eh
Dispersion correction	-0.023953879	Eh

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