Imicyafos_CONF613_gas

Title:	Imicyafos_CONF613_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383090
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_CONF613_gas
S	2.173911	0.997925	0.436694
P	1.256921	-0.297971	-0.890850
O	0.928229	0.723874	-2.057890
O	1.997554	-1.539236	-1.199256
N	-0.270730	-0.763032	-0.268883
N	-2.125773	-0.616610	0.934869
N	-1.070477	1.366320	0.058203
N	-2.598776	3.162126	0.793515
C	-0.504417	-2.115287	0.223025
C	-1.959028	-2.031467	0.669290
C	-1.201964	0.100886	0.256729
C	-3.388551	-0.120600	1.448954
C	-4.469468	0.030915	0.389413
C	3.407110	-0.140312	1.166451
C	0.084299	0.378997	-3.163174
C	2.849859	-1.160507	2.145751
C	0.885365	-0.218716	-4.298047
C	2.056099	-0.558923	3.294190
C	-1.911877	2.284449	0.474904
H	-0.337501	-2.856539	-0.553475
H	0.153008	-2.347571	1.064619
H	-2.153149	-2.621652	1.565348
H	-2.644212	-2.371797	-0.115217
H	-3.706941	-0.827669	2.217322
H	-3.225448	0.826968	1.957462
H	-4.194613	0.780099	-0.351704
H	-4.674004	-0.909258	-0.124180
H	-5.397351	0.361417	0.855191
H	4.098737	0.536933	1.672065
H	3.954140	-0.626604	0.361101
H	-0.394645	1.309927	-3.463809
H	-0.707544	-0.303640	-2.841723
H	3.700492	-1.723439	2.541295
H	2.247388	-1.889100	1.599325
H	2.654705	0.157030	3.859477
H	1.169330	-0.032859	2.939923
H	1.730372	-1.333314	3.988700
H	0.229878	-0.411364	-5.148129
H	1.668099	0.463439	-4.627386
H	1.350600	-1.159467	-4.006520

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	1.830002
S1	P2	2.069442
P2	O3	1.585619
P2	O4	1.477968
P2	N5	1.713722
O3	C15	1.432763
N5	C9	1.457799
N5	C11	1.374707
N6	C12	1.450833
N6	C10	1.449192
N6	C11	1.352072
N7	C11	1.287643
N7	C19	1.313223
N8	C19	1.159164
C9	C10	1.523834
C9	H20	1.086401
C9	H21	1.092906
C10	H22	1.090377
C10	H23	1.095789
C12	C13	1.521172
C12	H25	1.087689
C12	H24	1.091654
C13	H28	1.089563
C13	H26	1.089071
C13	H27	1.090659
C14	H29	1.092087
C14	H30	1.088260
C14	C16	1.519985
C15	C17	1.512251
C15	H31	1.089220
C15	H32	1.093773
C16	H34	1.091971
C16	H33	1.094040
C16	C18	1.520155
C17	H38	1.090603
C17	H39	1.089253
C17	H40	1.089240
C18	H37	1.090011
C18	H35	1.091085
C18	H36	1.090233

Total SCF energy

	Value	Units
Total Energy	-1541.00893417	Eh
Nuclear Repulsion	1943.02347906	Eh
Electronic Energy	-3484.03241324	Eh
One Electron Energy	-5975.98079887	Eh
Two Electron Energy	2491.94838563	Eh
Potential Energy	-3077.01989531	Eh
Kinetic Energy	1536.01096114	Eh
Virial Ratio	2.00325387
Dispersion correction	-0.021738363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.37298	6.00738	-0.36561
y	-13.56729	10.95906	-2.60823
z	4.52442	-4.35028	0.17414
μ [Debye]			6.70903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00893417	Eh
Final Single Point Energy	-1541.03067254
Nuclear Repulsion	1943.02347906	Eh
Dispersion correction	-0.021738363	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License