Imicyafos_CONF524_gas

Title:	Imicyafos_CONF524_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383101
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_CONF524_gas
S	2.027054	1.001357	0.630319
P	1.313109	-0.235409	-0.869729
O	1.184804	0.838279	-2.032207
O	2.085916	-1.470663	-1.115107
N	-0.289109	-0.699500	-0.496369
N	-2.300196	-0.591371	0.426539
N	-1.104602	1.417878	-0.165720
N	-2.630277	3.208324	0.587606
C	-0.720279	-2.087589	-0.405256
C	-1.920045	-1.987226	0.533981
C	-1.274313	0.145371	-0.053855
C	-3.411937	-0.083452	1.209165
C	-3.054214	0.214697	2.657523
C	3.158729	-0.140945	1.509586
C	0.327842	0.680686	-3.166485
C	2.585471	-0.682511	2.809119
C	0.687626	-0.508119	-4.031898
C	1.360749	-1.562622	2.627211
C	-1.947834	2.332462	0.255505
H	-1.008835	-2.463607	-1.389291
H	0.067630	-2.727825	-0.018439
H	-1.651784	-2.244260	1.564558
H	-2.740077	-2.637322	0.227095
H	-3.816049	0.806071	0.731013
H	-4.197467	-0.839723	1.159138
H	-2.309244	1.006051	2.727056
H	-3.940066	0.555109	3.192698
H	-2.673628	-0.666642	3.175010
H	4.052227	0.452203	1.705879
H	3.445303	-0.942738	0.829599
H	0.439462	1.607990	-3.726136
H	-0.711476	0.628274	-2.834577
H	2.349442	0.145591	3.481135
H	3.378544	-1.255870	3.298339
H	0.521066	-0.984276	2.239057
H	1.563403	-2.380625	1.933652
H	1.048030	-1.997890	3.576260
H	1.735610	-0.481329	-4.326904
H	0.506843	-1.458818	-3.530861
H	0.081063	-0.488943	-4.937812

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	2.071099
S1	C14	1.832663
P2	O3	1.587647
P2	O4	1.477597
P2	N5	1.709351
O3	C15	1.430317
N5	C9	1.456365
N5	C11	1.371223
N6	C12	1.451363
N6	C10	1.450679
N6	C11	1.351297
N7	C19	1.313368
N7	C11	1.288639
N8	C19	1.158945
C9	H21	1.086430
C9	H20	1.092236
C9	C10	1.526983
C10	H22	1.095500
C10	H23	1.090530
C12	C13	1.521381
C12	H24	1.087744
C12	H25	1.091561
C13	H26	1.089062
C13	H27	1.089507
C13	H28	1.090595
C14	H29	1.090273
C14	H30	1.089669
C14	C16	1.520100
C15	C17	1.513817
C15	H31	1.088835
C15	H32	1.092287
C16	H34	1.094094
C16	C18	1.519088
C16	H33	1.092277
C17	H40	1.090397
C17	H38	1.089044
C17	H39	1.089747
C18	H35	1.090970
C18	H37	1.089929
C18	H36	1.091431

Total SCF energy

	Value	Units
Total Energy	-1541.00776577	Eh
Nuclear Repulsion	1965.17657933	Eh
Electronic Energy	-3506.18434510	Eh
One Electron Energy	-6020.20927049	Eh
Two Electron Energy	2514.02492539	Eh
Potential Energy	-3077.01993752	Eh
Kinetic Energy	1536.01217176	Eh
Virial Ratio	2.00325231
Dispersion correction	-0.023252497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.76595	5.38008	-0.38587
y	-15.21089	12.63951	-2.57138
z	8.95894	-8.69573	0.26321
μ [Debye]			6.64289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00776577	Eh
Final Single Point Energy	-1541.03101826
Nuclear Repulsion	1965.17657933	Eh
Dispersion correction	-0.023252497	Eh

Report data

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