Imicyafos_CONF326_gas

Title:	Imicyafos_CONF326_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383118
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21N4O2PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Imicyafos_CONF326_gas
S	1.540590	0.450584	0.995956
P	0.930010	-0.936214	-0.435079
O	0.931321	-0.178813	-1.835394
O	1.623395	-2.237846	-0.359533
N	-0.732823	-1.161769	-0.198981
N	-2.873369	-0.704053	0.097433
N	-1.248216	1.067137	-0.134976
N	-2.595444	3.114646	0.167210
C	-1.380910	-2.463905	-0.231511
C	-2.758387	-2.130805	0.338870
C	-1.650986	-0.156512	-0.074846
C	-4.078412	0.005288	0.485509
C	-4.153656	0.333353	1.969159
C	2.918333	-0.474821	1.771872
C	1.989499	0.678876	-2.277437
C	4.232601	-0.392793	1.015203
C	1.538148	2.119495	-2.272119
C	4.768568	1.021843	0.863959
C	-2.009272	2.123674	0.033050
H	-1.448193	-2.837537	-1.255373
H	-0.838926	-3.193897	0.364103
H	-2.818281	-2.355259	1.409399
H	-3.557345	-2.675345	-0.165060
H	-4.166329	0.914595	-0.105258
H	-4.917353	-0.629488	0.194127
H	-3.365413	1.024761	2.263242
H	-5.105973	0.814064	2.191016
H	-4.081710	-0.560135	2.590116
H	2.610279	-1.508125	1.917419
H	3.010857	-0.015586	2.758569
H	2.249817	0.348145	-3.283370
H	2.880437	0.553547	-1.655256
H	4.115874	-0.871324	0.040645
H	4.959714	-1.002145	1.560048
H	5.724302	1.024692	0.340564
H	4.080818	1.655637	0.302701
H	4.925542	1.492438	1.836088
H	0.644289	2.256179	-2.879221
H	1.317759	2.461165	-1.262124
H	2.326743	2.751186	-2.682567

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	2.084197
S1	C14	1.832101
P2	O3	1.592024
P2	O4	1.476731
P2	N5	1.694589
O3	C15	1.432052
N5	C11	1.367104
N5	C9	1.454865
N6	C11	1.350445
N6	C10	1.451597
N6	C12	1.451171
N7	C11	1.289634
N7	C19	1.312901
N8	C19	1.159147
C9	H20	1.091980
C9	C10	1.527656
C9	H21	1.086918
C10	H22	1.095445
C10	H23	1.090322
C12	C13	1.521350
C12	H24	1.087922
C12	H25	1.091635
C13	H27	1.089592
C13	H26	1.088971
C13	H28	1.090452
C14	C16	1.518742
C14	H30	1.092258
C14	H29	1.088025
C15	C17	1.509678
C15	H32	1.093886
C15	H31	1.090436
C16	H34	1.094011
C16	H33	1.091962
C16	C18	1.520306
C17	H39	1.088761
C17	H40	1.090588
C17	H38	1.089146
C18	H37	1.091391
C18	H36	1.090736
C18	H35	1.089669

Total SCF energy

	Value	Units
Total Energy	-1541.00954206	Eh
Nuclear Repulsion	1929.70945909	Eh
Electronic Energy	-3470.71900115	Eh
One Electron Energy	-5949.66205489	Eh
Two Electron Energy	2478.94305374	Eh
Potential Energy	-3077.02718508	Eh
Kinetic Energy	1536.01764301	Eh
Virial Ratio	2.00324990
Dispersion correction	-0.021137901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.13023	-6.18299	-0.05276
y	1.28411	-3.14070	-1.85659
z	4.13636	-3.89714	0.23922
μ [Debye]			4.75997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00954206	Eh
Final Single Point Energy	-1541.03067996
Nuclear Repulsion	1929.70945909	Eh
Dispersion correction	-0.021137901	Eh

Report data

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