Imicyafos_CONF32_gas

Title:	Imicyafos_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383119
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_CONF32_gas
S	1.850368	1.077581	0.197722
P	0.763691	-0.346388	-0.868127
O	0.038756	0.444079	-2.035249
O	1.553178	-1.551912	-1.193572
N	-0.602906	-0.821445	0.031843
N	-2.497615	-0.933125	1.167828
N	-1.944660	1.163266	0.447695
N	-0.636656	3.049230	-0.449048
C	-0.677767	-2.192781	0.544042
C	-2.147592	-2.310109	0.921786
C	-1.663167	-0.090969	0.517834
C	-3.816300	-0.536388	1.604732
C	-4.861716	-0.584183	0.500176
C	3.271576	0.040429	0.709587
C	0.684994	1.418573	-2.875078
C	2.987480	-0.909577	1.860314
C	1.884763	0.864945	-3.609824
C	2.523400	-0.222295	3.134095
C	-1.199111	2.116899	-0.049645
H	-0.370649	-2.911951	-0.208763
H	-0.031953	-2.310204	1.418219
H	-2.298055	-2.922360	1.811558
H	-2.741824	-2.740705	0.107325
H	-4.097717	-1.193847	2.429911
H	-3.742778	0.472253	2.007817
H	-5.835082	-0.289921	0.892225
H	-4.604240	0.103094	-0.304633
H	-4.968093	-1.584598	0.078920
H	4.027124	0.775021	0.997060
H	3.644995	-0.494883	-0.160775
H	0.945864	2.288038	-2.271716
H	-0.090912	1.727456	-3.573243
H	3.911565	-1.461654	2.055991
H	2.261288	-1.658738	1.538443
H	3.260363	0.502501	3.483831
H	1.585260	0.311906	2.983010
H	2.370316	-0.945631	3.934849
H	2.243270	1.615307	-4.315029
H	2.707894	0.632714	-2.934237
H	1.637554	-0.035791	-4.170094

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	C14	1.832354
S1	P2	2.084368
P2	O3	1.585100
P2	O4	1.477326
P2	N5	1.703882
O3	C15	1.439644
N5	C9	1.465781
N5	C11	1.376203
N6	C10	1.441922
N6	C11	1.352044
N6	C12	1.444720
N7	C11	1.287347
N7	C19	1.308666
N8	C19	1.159793
C9	C10	1.522118
C9	H20	1.085469
C9	H21	1.093183
C10	H22	1.090497
C10	H23	1.096299
C12	C13	1.521586
C12	H25	1.088687
C12	H24	1.091956
C13	H26	1.089832
C13	H27	1.089202
C13	H28	1.090689
C14	H29	1.092300
C14	H30	1.087902
C14	C16	1.519011
C15	H31	1.089985
C15	C17	1.511887
C15	H32	1.088519
C16	H34	1.091878
C16	H33	1.094080
C16	C18	1.519949
C17	H38	1.090360
C17	H39	1.089905
C17	H40	1.089192
C18	H37	1.089888
C18	H35	1.091219
C18	H36	1.090094

Total SCF energy

	Value	Units
Total Energy	-1541.00959818	Eh
Nuclear Repulsion	1958.70300534	Eh
Electronic Energy	-3499.71260353	Eh
One Electron Energy	-6007.89438676	Eh
Two Electron Energy	2508.18178323	Eh
Potential Energy	-3077.01957846	Eh
Kinetic Energy	1536.00998028	Eh
Virial Ratio	2.00325494
Dispersion correction	-0.021425177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45267	-0.05671	-0.50938
y	-9.30907	7.29314	-2.01593
z	6.81706	-6.03983	0.77723
μ [Debye]			5.64229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00959818	Eh
Final Single Point Energy	-1541.03102336
Nuclear Repulsion	1958.70300534	Eh
Dispersion correction	-0.021425177	Eh

Report data

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