iprobenfos_CONF333_gas

Title:	iprobenfos_CONF333_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398128
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
iprobenfos_CONF333_gas
S	0.400132	1.189348	-1.285072
P	1.147012	-0.109837	0.180425
O	2.698096	-0.188992	-0.168094
O	0.769969	-1.585725	-0.268631
O	0.755917	0.330720	1.534713
C	3.574793	0.878451	0.244357
C	-0.572420	-2.087889	-0.086867
C	-0.884809	2.082022	-0.326282
C	4.185876	0.533493	1.588165
C	4.605861	1.050084	-0.850367
C	-0.881658	-2.967309	-1.278379
C	-0.657484	-2.818829	1.237644
C	-2.101865	1.256378	-0.042031
C	-2.945242	0.861666	-1.078214
C	-2.392792	0.846445	1.254769
C	-4.053792	0.071696	-0.824930
C	-3.505038	0.055574	1.509793
C	-4.336174	-0.336504	0.472605
H	2.999673	1.807396	0.335658
H	-1.281165	-1.254536	-0.079994
H	-1.130570	2.936714	-0.958681
H	-0.436091	2.463121	0.588176
H	4.758659	-0.392787	1.528055
H	4.861591	1.327631	1.907084
H	3.417158	0.418610	2.350729
H	5.186001	0.136705	-0.987435
H	5.296453	1.852058	-0.589619
H	4.134453	1.304662	-1.799068
H	-0.818711	-2.402353	-2.207765
H	-0.193790	-3.811793	-1.338312
H	-1.894551	-3.360368	-1.191753
H	-1.666923	-3.204493	1.382734
H	-0.431128	-2.151422	2.067846
H	0.035252	-3.660914	1.267809
H	-2.721176	1.163083	-2.094721
H	-1.732013	1.125438	2.064045
H	-4.699603	-0.227078	-1.640209
H	-3.716438	-0.258523	2.523580
H	-5.201955	-0.954395	0.671612

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	2.096042
S1	C8	1.834998
P2	O5	1.476869
P2	O3	1.591726
P2	O4	1.588099
O3	C6	1.441578
O4	C7	1.444720
C6	C9	1.515994
C6	H19	1.096375
C6	C10	1.513598
C7	C11	1.512848
C7	H20	1.094004
C7	C12	1.515202
C8	C13	1.497903
C8	H21	1.091249
C8	H22	1.087574
C9	H25	1.088866
C9	H24	1.090392
C9	H23	1.090728
C10	H27	1.089986
C10	H28	1.089527
C10	H26	1.090693
C11	H29	1.089448
C11	H31	1.089932
C11	H30	1.090829
C12	H32	1.090300
C12	H33	1.088992
C12	H34	1.090825
C13	C15	1.390818
C13	C14	1.393111
C14	H35	1.083672
C14	C16	1.384590
C15	C17	1.388382
C15	H36	1.081385
C16	H37	1.082136
C16	C18	1.389231
C17	C18	1.385738
C17	H38	1.082179
C18	H39	1.082114

Total SCF energy

	Value	Units
Total Energy	-1473.47086861	Eh
Nuclear Repulsion	1764.65326503	Eh
Electronic Energy	-3238.12413363	Eh
One Electron Energy	-5530.59477074	Eh
Two Electron Energy	2292.47063711	Eh
Potential Energy	-2942.14192934	Eh
Kinetic Energy	1468.67106073	Eh
Virial Ratio	2.00326813
Dispersion correction	-0.021118004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.42789	-3.71872	-0.29083
y	-6.49754	6.64061	0.14307
z	2.95774	-3.22070	-0.26296
μ [Debye]			1.06087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.47086861	Eh
Final Single Point Energy	-1473.49198661
Nuclear Repulsion	1764.65326503	Eh
Dispersion correction	-0.021118004	Eh

Report data

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