Imicyafos_CONF11_gas

Title:	Imicyafos_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383137
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_CONF11_gas
S	2.131334	0.638530	0.079228
P	1.139855	-0.853957	-0.977161
O	0.833413	-0.206052	-2.387991
O	1.804333	-2.170110	-0.990041
N	-0.386078	-1.086567	-0.248683
N	-2.376944	-0.688464	0.623363
N	-1.110519	1.084239	-0.414301
N	-2.513524	3.077922	-0.017632
C	-0.896323	-2.402796	0.109546
C	-2.044096	-2.036863	1.043326
C	-1.328254	-0.125384	-0.015751
C	-3.477159	0.015667	1.254189
C	-3.135413	0.593624	2.619184
C	2.886197	-0.388299	1.390856
C	1.002412	1.157396	-2.806817
C	1.908627	-0.914399	2.429950
C	-0.041201	1.471876	-3.849741
C	1.072269	0.159542	3.105532
C	-1.896322	2.109159	-0.173973
H	-1.248697	-2.933875	-0.777365
H	-0.134351	-3.012636	0.587485
H	-1.733733	-2.057130	2.094221
H	-2.900769	-2.701581	0.929953
H	-3.832702	0.801250	0.591037
H	-4.294733	-0.702531	1.340244
H	-4.017482	1.065692	3.050510
H	-2.797783	-0.174675	3.315644
H	-2.362339	1.357266	2.544876
H	3.609780	0.286751	1.852134
H	3.441547	-1.198072	0.921025
H	2.012112	1.265249	-3.208003
H	0.892301	1.836162	-1.960735
H	2.497384	-1.449836	3.180491
H	1.264513	-1.667110	1.971329
H	0.454652	0.700476	2.388131
H	0.412631	-0.275351	3.856731
H	1.702227	0.894473	3.609178
H	-1.042694	1.397617	-3.428642
H	0.099004	2.493485	-4.203400
H	0.032583	0.804877	-4.707917

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	1.828815
S1	P2	2.080025
P2	O4	1.474434
P2	O3	1.582444
P2	N5	1.706827
O3	C15	1.436303
N5	C11	1.365952
N5	C9	1.456412
N6	C11	1.351028
N6	C10	1.450978
N6	C12	1.450591
N7	C11	1.292068
N7	C19	1.313661
N8	C19	1.159259
C9	H21	1.086707
C9	H20	1.092165
C9	C10	1.524216
C10	H23	1.090226
C10	H22	1.095954
C12	H24	1.087806
C12	C13	1.521196
C12	H25	1.091623
C13	H28	1.089181
C13	H26	1.089466
C13	H27	1.090566
C14	C16	1.520572
C14	H30	1.088525
C14	H29	1.091807
C15	C17	1.508548
C15	H32	1.090276
C15	H31	1.091823
C16	C18	1.519623
C16	H33	1.093910
C16	H34	1.091691
C17	H39	1.090145
C17	H40	1.089402
C17	H38	1.088957
C18	H37	1.091160
C18	H35	1.090286
C18	H36	1.090208

Total SCF energy

	Value	Units
Total Energy	-1541.00818194	Eh
Nuclear Repulsion	1971.53842503	Eh
Electronic Energy	-3512.54660697	Eh
One Electron Energy	-6032.89732670	Eh
Two Electron Energy	2520.35071973	Eh
Potential Energy	-3077.01998582	Eh
Kinetic Energy	1536.01180388	Eh
Virial Ratio	2.00325283
Dispersion correction	-0.023475678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.10278	6.81919	-0.28360
y	-1.21974	-0.34059	-1.56033
z	14.34965	-13.18384	1.16581
μ [Debye]			5.00300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00818194	Eh
Final Single Point Energy	-1541.03165762
Nuclear Repulsion	1971.53842503	Eh
Dispersion correction	-0.023475678	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License