iprobenfos_CONF43_gas

Title:	iprobenfos_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398125
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_CONF43_gas
S	0.397110	1.665243	-1.058563
P	0.990989	0.047242	0.109966
O	2.466990	-0.211663	-0.445717
O	0.207133	-1.197151	-0.493645
O	0.848283	0.278931	1.562628
C	3.556843	0.622724	-0.003146
C	-0.267282	-2.270891	0.347340
C	-0.995076	2.249156	-0.018524
C	4.237833	-0.032889	1.181738
C	4.477637	0.811022	-1.189559
C	-1.337961	-2.989574	-0.444479
C	0.884085	-3.174379	0.746642
C	-2.132540	1.277081	0.067880
C	-2.911119	0.992001	-1.050616
C	-2.430603	0.650699	1.272590
C	-3.974418	0.109899	-0.963514
C	-3.496760	-0.234478	1.361463
C	-4.271866	-0.506191	0.245616
H	3.166059	1.601012	0.300577
H	-0.717289	-1.837187	1.244379
H	-1.309836	3.179140	-0.494634
H	-0.607199	2.496028	0.967920
H	4.624249	-1.017102	0.912623
H	5.076653	0.577741	1.517548
H	3.547441	-0.143911	2.016867
H	4.874550	-0.145206	-1.533372
H	5.319618	1.445716	-0.912889
H	3.956970	1.285774	-2.020901
H	-0.928783	-3.433176	-1.353128
H	-1.767374	-3.789964	0.158706
H	-2.141044	-2.306498	-0.718909
H	0.512712	-4.008519	1.343035
H	1.619614	-2.643127	1.351105
H	1.386360	-3.581912	-0.131414
H	-2.675389	1.459469	-1.999143
H	-1.818912	0.849358	2.142963
H	-4.573976	-0.098746	-1.839855
H	-3.719682	-0.711350	2.307059
H	-5.104248	-1.194344	0.314745

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	2.082326
S1	C8	1.833253
P2	O5	1.477928
P2	O3	1.598247
P2	O4	1.589745
O3	C6	1.442169
O4	C7	1.444037
C6	C9	1.515759
C6	H19	1.096361
C6	C10	1.513570
C7	C12	1.517030
C7	H20	1.093291
C7	C11	1.513220
C8	H22	1.088332
C8	C13	1.498739
C8	H21	1.091158
C9	H24	1.090530
C9	H25	1.089223
C9	H23	1.091062
C10	H27	1.090099
C10	H28	1.089777
C10	H26	1.090926
C11	H29	1.090804
C11	H31	1.089425
C11	H30	1.090345
C12	H33	1.090233
C12	H32	1.090593
C12	H34	1.090571
C13	C15	1.390152
C13	C14	1.392296
C14	H35	1.083420
C14	C16	1.384303
C15	H36	1.082211
C15	C17	1.388570
C16	H37	1.082116
C16	C18	1.389258
C17	C18	1.385544
C17	H38	1.082244
C18	H39	1.082217

Total SCF energy

	Value	Units
Total Energy	-1473.46981444	Eh
Nuclear Repulsion	1769.62763117	Eh
Electronic Energy	-3243.09744561	Eh
One Electron Energy	-5540.68365888	Eh
Two Electron Energy	2297.58621327	Eh
Potential Energy	-2942.13828557	Eh
Kinetic Energy	1468.66847113	Eh
Virial Ratio	2.00326918
Dispersion correction	-0.021261761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.04004	-7.07638	-0.03635
y	-11.03395	10.85410	-0.17986
z	3.18297	-3.28766	-0.10468
μ [Debye]			0.53696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.46981444	Eh
Final Single Point Energy	-1473.4910762
Nuclear Repulsion	1769.62763117	Eh
Dispersion correction	-0.021261761	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License