Imicyafos_CONF597_gas

Title:	Imicyafos_CONF597_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383095
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_CONF597_gas
S	1.684588	0.677169	1.320511
P	1.072429	-0.354183	-0.368701
O	1.015134	0.797652	-1.462841
O	1.836089	-1.578726	-0.688365
N	-0.559445	-0.804376	-0.128648
N	-2.630794	-0.689348	0.647205
N	-1.297998	1.305181	0.384168
N	-2.835762	3.081294	1.148285
C	-0.941436	-2.189682	0.111368
C	-2.456883	-2.064874	0.219358
C	-1.540763	0.040708	0.322601
C	-3.968479	-0.161600	0.848826
C	-4.653487	0.266205	-0.440422
C	3.230024	-0.236904	1.676227
C	0.378460	0.586699	-2.727900
C	4.397933	0.189833	0.804623
C	0.800380	1.697857	-3.657637
C	5.680294	-0.529644	1.200129
C	-2.151248	2.213173	0.800629
H	-0.623388	-2.838404	-0.699893
H	-0.504067	-2.561822	1.041240
H	-2.880637	-2.755678	0.948525
H	-2.946236	-2.245013	-0.744481
H	-4.539920	-0.950443	1.340864
H	-3.930510	0.669255	1.550112
H	-4.134940	1.103788	-0.905198
H	-4.711247	-0.549849	-1.161580
H	-5.670676	0.593572	-0.228136
H	3.044630	-1.307202	1.596766
H	3.426985	-0.014949	2.727287
H	-0.705179	0.594499	-2.587661
H	0.662438	-0.387154	-3.136392
H	4.531323	1.270795	0.881995
H	4.163757	-0.024832	-0.239158
H	5.955119	-0.322093	2.235659
H	5.577486	-1.610308	1.093739
H	6.513286	-0.216019	0.571496
H	0.311228	1.573669	-4.623583
H	0.518019	2.670664	-3.257606
H	1.877276	1.690160	-3.820316

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	1.830420
S1	P2	2.071681
P2	O4	1.478130
P2	O3	1.589701
P2	N5	1.709770
O3	C15	1.431862
N5	C9	1.456914
N5	C11	1.371414
N6	C12	1.452092
N6	C10	1.450989
N6	C11	1.351487
N7	C11	1.289037
N7	C19	1.313745
N8	C19	1.158904
C9	C10	1.524408
C9	H20	1.086342
C9	H21	1.092905
C10	H22	1.090166
C10	H23	1.095857
C12	H25	1.087917
C12	C13	1.521320
C12	H24	1.091293
C13	H26	1.089244
C13	H28	1.089453
C13	H27	1.090573
C14	H29	1.089139
C14	C16	1.518489
C14	H30	1.092147
C15	C17	1.509006
C15	H32	1.093572
C15	H31	1.092704
C16	H34	1.091054
C16	H33	1.091906
C16	C18	1.522669
C17	H38	1.089837
C17	H40	1.089141
C17	H39	1.089085
C18	H36	1.090744
C18	H35	1.091297
C18	H37	1.089686

Total SCF energy

	Value	Units
Total Energy	-1541.01069131	Eh
Nuclear Repulsion	1902.97493860	Eh
Electronic Energy	-3443.98562990	Eh
One Electron Energy	-5896.05205987	Eh
Two Electron Energy	2452.06642996	Eh
Potential Energy	-3077.02593165	Eh
Kinetic Energy	1536.01524034	Eh
Virial Ratio	2.00325221
Dispersion correction	-0.019739745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.23114	-3.60575	-0.37462
y	-6.87693	4.53312	-2.34380
z	-7.15956	6.48608	-0.67348
μ [Debye]			6.27126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.01069131	Eh
Final Single Point Energy	-1541.03043105
Nuclear Repulsion	1902.9749386	Eh
Dispersion correction	-0.019739745	Eh

Report data

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