Imicyafos_CONF206_gas

Title:	Imicyafos_CONF206_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383127
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_CONF206_gas
S	2.078208	0.684974	0.064328
P	1.058813	-0.904256	-0.818631
O	0.557843	-0.335275	-2.215878
O	1.790001	-2.187791	-0.798300
N	-0.431237	-1.101737	-0.038599
N	-2.324256	-0.612789	0.990057
N	-1.024766	1.112326	-0.088025
N	-2.379761	3.144859	0.273755
C	-0.820002	-2.345885	0.611215
C	-2.281132	-2.062432	0.946497
C	-1.299095	-0.091676	0.280175
C	-3.558553	0.068716	1.330634
C	-4.547664	0.167608	0.179138
C	3.555580	-0.162432	0.740135
C	1.396974	0.386947	-3.126511
C	3.470593	-0.384437	2.241741
C	0.924427	1.816199	-3.243996
C	2.345548	-1.312041	2.667979
C	-1.781736	2.161890	0.132737
H	-0.694536	-3.198224	-0.051062
H	-0.225294	-2.519992	1.510563
H	-2.576239	-2.488970	1.905452
H	-2.954967	-2.455186	0.177307
H	-3.997488	-0.486332	2.161813
H	-3.329564	1.060189	1.715679
H	-4.153534	0.780607	-0.630034
H	-4.806938	-0.812506	-0.222652
H	-5.467964	0.637740	0.524168
H	4.392021	0.493300	0.496372
H	3.701960	-1.099476	0.205026
H	1.331886	-0.132856	-4.083057
H	2.441672	0.353362	-2.806168
H	3.371199	0.577633	2.749920
H	4.430752	-0.800706	2.561074
H	1.372686	-0.872139	2.443275
H	2.409288	-2.273287	2.156904
H	2.379190	-1.494957	3.741612
H	-0.118385	1.864140	-3.554872
H	1.020621	2.343760	-2.296072
H	1.524796	2.339978	-3.988669

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	1.832332
S1	P2	2.084331
P2	O3	1.589657
P2	O4	1.477333
P2	N5	1.693428
O3	C15	1.433526
N5	C11	1.369313
N5	C9	1.456469
N6	C11	1.351461
N6	C10	1.450938
N6	C12	1.450493
N7	C11	1.288584
N7	C19	1.312754
N8	C19	1.159201
C9	C10	1.525667
C9	H20	1.086662
C9	H21	1.092162
C10	H22	1.090237
C10	H23	1.095428
C12	C13	1.521205
C12	H25	1.087986
C12	H24	1.091605
C13	H28	1.089505
C13	H26	1.088975
C13	H27	1.090542
C14	H29	1.090430
C14	C16	1.520306
C14	H30	1.088954
C15	H32	1.093225
C15	C17	1.509922
C15	H31	1.090602
C16	H34	1.094147
C16	C18	1.519162
C16	H33	1.092568
C17	H40	1.090562
C17	H39	1.089098
C17	H38	1.089219
C18	H37	1.089623
C18	H35	1.091085
C18	H36	1.090529

Total SCF energy

	Value	Units
Total Energy	-1541.01007836	Eh
Nuclear Repulsion	1943.41862636	Eh
Electronic Energy	-3484.42870472	Eh
One Electron Energy	-5977.05673515	Eh
Two Electron Energy	2492.62803043	Eh
Potential Energy	-3077.02932819	Eh
Kinetic Energy	1536.01924983	Eh
Virial Ratio	2.00324920
Dispersion correction	-0.021501435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.16918	2.21073	0.04155
y	-4.42842	2.55036	-1.87806
z	6.21062	-5.74377	0.46685
μ [Debye]			4.92007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.01007836	Eh
Final Single Point Energy	-1541.0315798
Nuclear Repulsion	1943.41862636	Eh
Dispersion correction	-0.021501435	Eh

Report data

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