butamifos_CONF155_gas

Title:	butamifos_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378667
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_CONF155_gas
S	0.565540	2.137605	1.817836
P	0.846075	1.334162	0.091602
O	-0.526430	0.900283	-0.724064
O	1.452841	2.288300	-1.033963
O	-1.378634	-1.918029	-3.312175
O	0.364847	-1.012169	-2.472326
N	1.763426	-0.018097	0.081014
N	-0.781667	-1.392029	-2.407066
C	2.457313	-0.599301	1.226405
C	1.661469	-1.759921	1.827160
C	3.875245	-0.980019	0.824635
C	1.443904	-2.942842	0.894435
C	-1.312375	-0.126704	-0.326313
C	1.235210	3.703110	-1.047339
C	-1.490940	-1.241191	-1.147387
C	-2.034802	-0.048962	0.856292
C	-2.901374	-1.062540	1.244371
C	-2.377108	-2.245452	-0.786515
C	-3.058501	-2.167055	0.410679
C	-0.175578	4.082587	-1.436924
C	-3.682734	-0.937974	2.516929
H	2.516025	0.181882	1.985998
H	0.694341	-1.367216	2.151886
H	2.175390	-2.096245	2.732192
H	1.808938	-0.530697	-0.789212
H	4.429138	-0.102880	0.492381
H	3.889784	-1.709164	0.012393
H	4.408684	-1.418275	1.668470
H	0.934296	-2.645396	-0.023085
H	2.380311	-3.426792	0.614348
H	0.820326	-3.699013	1.370627
H	1.952933	4.086085	-1.772097
H	1.488563	4.117412	-0.068523
H	-1.913053	0.831058	1.474452
H	-2.518873	-3.094483	-1.439968
H	-3.730326	-2.966948	0.692999
H	-0.239716	5.166181	-1.542362
H	-0.896500	3.783192	-0.676607
H	-0.463088	3.632454	-2.386137
H	-3.114318	-0.417545	3.286435
H	-3.971302	-1.912110	2.908819
H	-4.598937	-0.368907	2.348629

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	1.924605
P2	N7	1.634090
P2	O4	1.595444
P2	O3	1.654488
O3	C13	1.353003
O4	C14	1.431513
O5	N8	1.205101
O6	N8	1.209565
N7	C9	1.459862
N7	H25	1.011001
N8	C15	1.453483
C9	H22	1.091181
C9	C11	1.522136
C9	C10	1.530135
C10	H24	1.093760
C10	H23	1.093161
C10	C12	1.522042
C11	H27	1.091605
C11	H28	1.090267
C11	H26	1.089295
C12	H31	1.089680
C12	H30	1.090649
C12	H29	1.090879
C13	C16	1.387984
C13	C15	1.395754
C14	H33	1.092664
C14	H32	1.089528
C14	C20	1.511986
C15	C18	1.387106
C16	H34	1.082303
C16	C17	1.388846
C17	C21	1.498481
C17	C19	1.392726
C18	C19	1.379752
C18	H35	1.080718
C19	H36	1.082073
C20	H39	1.089168
C20	H37	1.090599
C20	H38	1.089701
C21	H42	1.091600
C21	H40	1.089074
C21	H41	1.088940

Total SCF energy

	Value	Units
Total Energy	-1658.10373578	Eh
Nuclear Repulsion	2228.54882923	Eh
Electronic Energy	-3886.65256501	Eh
One Electron Energy	-6706.78308326	Eh
Two Electron Energy	2820.13051825	Eh
Potential Energy	-3310.87949421	Eh
Kinetic Energy	1652.77575843	Eh
Virial Ratio	2.00322365
Dispersion correction	-0.024034566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.68158	-6.18962	-0.50804
y	-5.77964	5.34992	-0.42972
z	13.01203	-12.08556	0.92647
μ [Debye]			2.89933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10373578	Eh
Final Single Point Energy	-1658.12777035
Nuclear Repulsion	2228.54882923	Eh
Dispersion correction	-0.024034566	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License