butamifos_CONF42_gas

Title:	butamifos_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378653
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_CONF42_gas
S	0.697889	1.994593	1.855408
P	0.879978	1.230555	0.099263
O	-0.522779	0.868508	-0.688519
O	1.499621	2.204342	-1.005814
O	-1.528466	-1.889407	-3.319414
O	0.237903	-0.973158	-2.544260
N	1.691246	-0.188681	0.024639
N	-0.900820	-1.365967	-2.433647
C	2.728477	-0.618607	0.954659
C	2.512822	-2.083094	1.328577
C	4.118276	-0.364839	0.385750
C	1.166296	-2.352471	1.983644
C	-1.329956	-0.146706	-0.299219
C	1.343601	3.626436	-0.961158
C	-1.561908	-1.232547	-1.145363
C	-2.011946	-0.082916	0.907258
C	-2.890059	-1.085558	1.296970
C	-2.461276	-2.224628	-0.781019
C	-3.101209	-2.162666	0.439661
C	-0.056221	4.077988	-1.311868
C	-3.621325	-0.981204	2.600545
H	2.602530	-0.016695	1.857716
H	3.318682	-2.377920	2.006249
H	2.630808	-2.708277	0.436349
H	1.666035	-0.669210	-0.866392
H	4.890572	-0.659403	1.097137
H	4.257364	0.691215	0.155319
H	4.280043	-0.932731	-0.532859
H	0.339382	-2.156039	1.301780
H	1.090346	-3.390573	2.307309
H	1.022360	-1.718330	2.859518
H	2.065385	4.007851	-1.682805
H	1.628309	3.991067	0.028768
H	-1.843120	0.773473	1.547087
H	-2.646261	-3.051639	-1.451497
H	-3.782327	-2.954205	0.723277
H	-0.776984	3.776300	-0.552307
H	-0.376226	3.678972	-2.273465
H	-0.078916	5.166577	-1.372179
H	-3.937396	-1.957944	2.963484
H	-4.517579	-0.368091	2.488606
H	-3.004443	-0.517368	3.368933

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	1.923787
P2	N7	1.636446
P2	O4	1.597940
P2	O3	1.649062
O3	C13	1.354160
O4	C14	1.431324
O5	N8	1.205202
O6	N8	1.209638
N7	C9	1.457951
N7	H25	1.012660
N8	C15	1.454137
C9	C11	1.523022
C9	C10	1.526776
C9	H22	1.092553
C10	C12	1.521450
C10	H23	1.093422
C10	H24	1.095831
C11	H27	1.089814
C11	H26	1.090541
C11	H28	1.092022
C12	H29	1.089638
C12	H31	1.090875
C12	H30	1.090038
C13	C16	1.387359
C13	C15	1.395999
C14	H33	1.092688
C14	H32	1.089598
C14	C20	1.512084
C15	C18	1.387744
C16	H34	1.082259
C16	C17	1.388614
C17	C19	1.392740
C17	C21	1.498315
C18	C19	1.379642
C18	H35	1.080605
C19	H36	1.082078
C20	H38	1.089167
C20	H39	1.090495
C20	H37	1.089701
C21	H40	1.088874
C21	H41	1.091654
C21	H42	1.089086

Total SCF energy

	Value	Units
Total Energy	-1658.10618962	Eh
Nuclear Repulsion	2221.83666450	Eh
Electronic Energy	-3879.94285413	Eh
One Electron Energy	-6693.41065942	Eh
Two Electron Energy	2813.46780529	Eh
Potential Energy	-3310.88483457	Eh
Kinetic Energy	1652.77864495	Eh
Virial Ratio	2.00322339
Dispersion correction	-0.023487635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.33126	-7.74123	-0.40998
y	-3.29839	2.93152	-0.36688
z	13.97417	-13.10329	0.87088
μ [Debye]			2.61830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10618962	Eh
Final Single Point Energy	-1658.12967726
Nuclear Repulsion	2221.8366645	Eh
Dispersion correction	-0.023487635	Eh

Report data

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