Imicyafos_CONF265_gas

Title:	Imicyafos_CONF265_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383123
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_CONF265_gas
S	1.797455	0.983732	0.142772
P	0.932941	-0.657861	-0.806062
O	0.411709	-0.108960	-2.200943
O	1.781529	-1.865649	-0.784774
N	-0.550182	-1.001517	-0.058866
N	-2.443316	-0.654641	1.030210
N	-1.353455	1.145872	-0.150579
N	-2.854203	3.068191	0.235762
C	-0.780596	-2.238149	0.673309
C	-2.252793	-2.092982	1.043761
C	-1.498579	-0.065596	0.263293
C	-3.740358	-0.091403	1.357263
C	-4.738217	-0.138027	0.210074
C	3.209327	0.162897	0.963690
C	1.179697	0.731662	-3.072585
C	2.824387	-0.572507	2.235870
C	0.576312	2.114905	-3.125522
C	4.045196	-1.133616	2.951581
C	-2.185419	2.133314	0.085099
H	-0.581229	-3.110654	0.057362
H	-0.147275	-2.292841	1.562720
H	-2.476212	-2.505084	2.028130
H	-2.902394	-2.586084	0.312304
H	-4.115669	-0.658437	2.211077
H	-3.612937	0.931745	1.704260
H	-4.911110	-1.156203	-0.140358
H	-5.695439	0.266398	0.537329
H	-4.400973	0.464830	-0.631845
H	3.896976	0.982559	1.183541
H	3.702875	-0.500240	0.255086
H	1.159638	0.253192	-4.052092
H	2.223230	0.777160	-2.750846
H	2.144991	-1.389138	1.983035
H	2.276860	0.104103	2.895731
H	3.758218	-1.660776	3.861210
H	4.586361	-1.838205	2.318968
H	4.739911	-0.341888	3.236896
H	0.635633	2.612302	-2.158732
H	1.114588	2.721287	-3.854447
H	-0.470759	2.077639	-3.422677

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	1.827856
S1	P2	2.083866
P2	O3	1.587031
P2	O4	1.476247
P2	N5	1.695894
O3	C15	1.433949
N5	C9	1.455483
N5	C11	1.370836
N6	C10	1.450968
N6	C11	1.351911
N6	C12	1.451385
N7	C19	1.312536
N7	C11	1.288412
N8	C19	1.159296
C9	H20	1.086463
C9	C10	1.525015
C9	H21	1.093224
C10	H22	1.090287
C10	H23	1.095518
C12	C13	1.521164
C12	H25	1.087876
C12	H24	1.091505
C13	H28	1.089035
C13	H27	1.089463
C13	H26	1.090586
C14	H29	1.092264
C14	C16	1.519026
C14	H30	1.088788
C15	H32	1.092953
C15	H31	1.090307
C15	C17	1.510045
C16	H34	1.092247
C16	C18	1.522321
C16	H33	1.091966
C17	H39	1.090308
C17	H38	1.088855
C17	H40	1.089058
C18	H36	1.090644
C18	H35	1.089807
C18	H37	1.091268

Total SCF energy

	Value	Units
Total Energy	-1541.01069954	Eh
Nuclear Repulsion	1924.82349935	Eh
Electronic Energy	-3465.83419888	Eh
One Electron Energy	-5939.81614331	Eh
Two Electron Energy	2473.98194442	Eh
Potential Energy	-3077.02906623	Eh
Kinetic Energy	1536.01836669	Eh
Virial Ratio	2.00325018
Dispersion correction	-0.020598427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.13168	-0.96613	0.16554
y	-5.52241	3.63674	-1.88566
z	7.56475	-6.96579	0.59896
μ [Debye]			5.04653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.01069954	Eh
Final Single Point Energy	-1541.03129796
Nuclear Repulsion	1924.82349935	Eh
Dispersion correction	-0.020598427	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License