Imicyafos_CONF102_gas

Title:	Imicyafos_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383138
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_CONF102_gas
S	1.415933	0.534021	1.315782
P	0.955915	-0.769165	-0.249249
O	1.076197	0.025542	-1.617019
O	1.670234	-2.060828	-0.237579
N	-0.707596	-1.097563	-0.069577
N	-2.880186	-0.755541	0.118203
N	-1.329746	1.094867	-0.008623
N	-2.783296	3.078488	0.222279
C	-1.277267	-2.433489	-0.142916
C	-2.707267	-2.181229	0.336368
C	-1.679518	-0.150061	0.018822
C	-4.133363	-0.111588	0.464557
C	-4.281306	0.187368	1.948577
C	2.892107	-0.298437	2.018141
C	1.196051	1.429255	-1.872023
C	4.210664	0.306619	1.565079
C	2.126667	1.629118	-3.044693
C	4.491515	0.150348	0.080214
C	-2.148160	2.114322	0.119680
H	-1.253546	-2.809775	-1.167529
H	-0.735079	-3.132745	0.488289
H	-2.829239	-2.433440	1.395121
H	-3.441390	-2.752129	-0.232887
H	-4.241272	0.801843	-0.116624
H	-4.927669	-0.781232	0.129750
H	-5.262289	0.620327	2.141294
H	-4.190848	-0.712971	2.557046
H	-3.536597	0.907767	2.283703
H	2.840642	-1.361566	1.786738
H	2.771299	-0.188670	3.096345
H	1.568683	1.941802	-0.983027
H	0.202809	1.823455	-2.084548
H	5.000611	-0.186368	2.139939
H	4.245762	1.362165	1.844793
H	3.795548	0.737959	-0.518635
H	5.496003	0.496819	-0.161694
H	4.405181	-0.888749	-0.237258
H	2.201385	2.693674	-3.267889
H	3.128950	1.258283	-2.831289
H	1.758694	1.125190	-3.937744

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	2.087877
S1	C14	1.834498
P2	O3	1.586449
P2	O4	1.476069
P2	N5	1.705109
O3	C15	1.431713
N5	C11	1.360223
N5	C9	1.454167
N6	C11	1.348364
N6	C10	1.452613
N6	C12	1.450893
N7	C11	1.293422
N7	C19	1.313603
N8	C19	1.159112
C9	H20	1.091781
C9	C10	1.529133
C9	H21	1.086898
C10	H22	1.095192
C10	H23	1.090374
C12	C13	1.521045
C12	H24	1.088013
C12	H25	1.091531
C13	H26	1.089459
C13	H28	1.088979
C13	H27	1.090425
C14	C16	1.519852
C14	H30	1.090489
C14	H29	1.089238
C15	H31	1.091729
C15	C17	1.510346
C15	H32	1.089537
C16	H33	1.094311
C16	C18	1.519250
C16	H34	1.092543
C17	H38	1.090265
C17	H40	1.089444
C17	H39	1.089785
C18	H36	1.089751
C18	H37	1.089938
C18	H35	1.090081

Total SCF energy

	Value	Units
Total Energy	-1541.00837916	Eh
Nuclear Repulsion	1927.51774117	Eh
Electronic Energy	-3468.52612033	Eh
One Electron Energy	-5945.20678389	Eh
Two Electron Energy	2476.68066356	Eh
Potential Energy	-3077.01795149	Eh
Kinetic Energy	1536.00957233	Eh
Virial Ratio	2.00325441
Dispersion correction	-0.021062074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.51972	-5.76957	-0.24985
y	-0.69893	-0.98442	-1.68334
z	0.56147	-0.28683	0.27464
μ [Debye]			4.38156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00837916	Eh
Final Single Point Energy	-1541.02944123
Nuclear Repulsion	1927.51774117	Eh
Dispersion correction	-0.021062074	Eh

Report data

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