kresoxim_methyl_CONF49_gas

Title:	kresoxim_methyl_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/231261
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H19NO4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
kresoxim_methyl_CONF49_gas
O	1.969680	-1.079725	0.214480
O	-1.346930	3.661957	0.585120
O	-1.546426	0.766434	3.248761
O	-1.065007	2.157423	-1.044198
N	-1.430322	1.772335	2.369542
C	-0.442020	-0.837073	0.511765
C	0.943893	-0.279554	0.735072
C	-1.558173	-0.027033	0.715529
C	-0.633201	-2.163660	0.146909
C	2.167646	-1.126389	-1.128212
C	-2.836647	-0.544992	0.552684
C	3.203135	-1.974021	-1.542393
C	-1.417453	1.381464	1.157605
C	-1.910262	-2.673463	-0.024790
C	-3.017085	-1.864958	0.175186
C	1.418733	-0.410633	-2.053152
C	3.462889	-2.071797	-2.900804
C	3.999425	-2.747934	-0.534475
C	1.708733	-0.529075	-3.406793
C	2.727381	-1.357859	-3.837949
C	-1.258221	2.430930	0.111028
C	-1.166844	4.717074	-0.350040
C	-1.582719	1.270744	4.570347
H	1.015128	0.743980	0.348460
H	1.139127	-0.222647	1.808932
H	0.220123	-2.808811	-0.010421
H	-3.695618	0.093178	0.717602
H	-2.038360	-3.707320	-0.317127
H	-4.015617	-2.258601	0.040712
H	0.602033	0.231002	-1.751485
H	4.262285	-2.724339	-3.231362
H	4.755394	-3.358082	-1.026805
H	4.509415	-2.089712	0.170171
H	3.369123	-3.414193	0.056912
H	1.118653	0.031339	-4.119821
H	2.950140	-1.454111	-4.892048
H	-1.264373	5.637225	0.218789
H	-1.922762	4.692184	-1.135068
H	-0.181376	4.678867	-0.814635
H	-0.665203	1.805629	4.822801
H	-1.682876	0.402434	5.217746
H	-2.436001	1.933854	4.723327

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.401260
O1	C10	1.358010
O2	C22	1.421347
O2	C21	1.322142
O3	C23	1.415004
O3	N5	1.341023
O4	C21	1.202782
N5	C13	1.273474
C6	C7	1.510446
C6	C8	1.394088
C6	C9	1.389066
C7	H24	1.096433
C7	H25	1.092946
C8	C13	1.482935
C8	C11	1.388991
C9	C14	1.385736
C9	H26	1.081265
C10	C12	1.400808
C10	C16	1.388773
C11	C15	1.384692
C11	H27	1.082723
C12	C18	1.499639
C12	C17	1.386475
C13	C21	1.490657
C14	C15	1.385182
C14	H28	1.082003
C15	H29	1.081714
C16	C19	1.389414
C16	H30	1.081525
C17	C20	1.388856
C17	H31	1.083565
C18	H34	1.091293
C18	H33	1.090813
C18	H32	1.089109
C19	C20	1.382180
C19	H35	1.081974
C20	H36	1.081670
C22	H39	1.090163
C22	H38	1.090092
C22	H37	1.086166
C23	H40	1.091637
C23	H42	1.091425
C23	H41	1.087713

Total SCF energy

	Value	Units
Total Energy	-1053.02809057	Eh
Nuclear Repulsion	1921.50502765	Eh
Electronic Energy	-2974.53311822	Eh
One Electron Energy	-5251.35729948	Eh
Two Electron Energy	2276.82418126	Eh
Potential Energy	-2101.65112359	Eh
Kinetic Energy	1048.62303302	Eh
Virial Ratio	2.00420080
Dispersion correction	-0.020125879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.62924	-6.17811	-0.54888
y	-1.89006	2.42939	0.53933
z	1.01694	-0.02677	0.99017
μ [Debye]			3.18747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1053.02809057	Eh
Nuclear Repulsion	1921.50502765	Eh
Dispersion correction	-0.020125879	Eh

Report data

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