butamifos_CONF82_gas

Title:	butamifos_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378648
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_CONF82_gas
S	0.288227	2.031164	1.929931
P	0.828493	0.562410	0.819876
O	-0.168481	-0.744905	0.821804
O	0.852378	0.807984	-0.764502
O	-0.725667	-1.003780	-3.062042
O	0.126234	-2.204582	-1.505021
N	2.272430	-0.092348	1.218918
N	-0.679327	-1.413967	-1.927205
C	2.938545	-1.202735	0.540558
C	4.366508	-0.810345	0.168172
C	2.892543	-2.464858	1.390104
C	4.448821	0.400192	-0.747855
C	-1.425452	-0.649129	0.317857
C	0.925328	2.110587	-1.357701
C	-1.708379	-0.945494	-1.014701
C	-2.451700	-0.220487	1.142267
C	-3.756609	-0.108640	0.675482
C	-2.996303	-0.807491	-1.503271
C	-4.014043	-0.403984	-0.659138
C	-0.450661	2.587134	-1.754407
C	-4.851326	0.318665	1.605143
H	2.389701	-1.393147	-0.384007
H	4.837332	-1.670745	-0.314729
H	4.941938	-0.628934	1.082920
H	2.629570	0.170422	2.124890
H	3.368850	-3.296581	0.870350
H	1.863983	-2.748266	1.607529
H	3.417703	-2.323595	2.337600
H	5.480661	0.607499	-1.030648
H	3.879998	0.238213	-1.664826
H	4.052601	1.293383	-0.265407
H	1.574029	2.001796	-2.226324
H	1.396325	2.815715	-0.669451
H	-2.211167	0.032528	2.166944
H	-3.201969	-1.024674	-2.541904
H	-5.020560	-0.316307	-1.046721
H	-1.082752	2.720137	-0.877075
H	-0.930733	1.881263	-2.431502
H	-0.375535	3.548158	-2.264392
H	-5.081346	-0.471495	2.321800
H	-5.768556	0.551641	1.067073
H	-4.563517	1.200448	2.177151

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	1.918684
P2	O4	1.603475
P2	N7	1.634900
P2	O3	1.644090
O3	C13	1.357613
O4	C14	1.433172
O5	N8	1.207583
O6	N8	1.205089
N7	H25	1.008654
N7	C9	1.461794
N8	C15	1.452955
C9	H22	1.091928
C9	C10	1.526997
C9	C11	1.522103
C10	H24	1.095807
C10	H23	1.093232
C10	C12	1.520290
C11	H28	1.092473
C11	H27	1.088820
C11	H26	1.090310
C12	H31	1.089741
C12	H30	1.091161
C12	H29	1.089790
C13	C15	1.394127
C13	C16	1.384403
C14	H32	1.089566
C14	H33	1.092123
C14	C20	1.509244
C15	C18	1.384375
C16	H34	1.082514
C16	C17	1.390390
C17	C21	1.498421
C17	C19	1.390939
C18	H35	1.080845
C18	C19	1.382452
C19	H36	1.082120
C20	H38	1.089578
C20	H39	1.090548
C20	H37	1.089468
C21	H41	1.088627
C21	H42	1.089756
C21	H40	1.091265

Total SCF energy

	Value	Units
Total Energy	-1658.10617177	Eh
Nuclear Repulsion	2239.86381336	Eh
Electronic Energy	-3897.96998513	Eh
One Electron Energy	-6729.69543252	Eh
Two Electron Energy	2831.72544739	Eh
Potential Energy	-3310.89402568	Eh
Kinetic Energy	1652.78785391	Eh
Virial Ratio	2.00321779
Dispersion correction	-0.024808428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.29996	-10.77699	-0.47703
y	3.05777	-2.94160	0.11617
z	-0.30337	0.59100	0.28763
μ [Debye]			1.44634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10617177	Eh
Final Single Point Energy	-1658.1309802
Nuclear Repulsion	2239.86381336	Eh
Dispersion correction	-0.024808428	Eh

Report data

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