iprobenfos_CONF263_gas

Title:	iprobenfos_CONF263_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398135
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_CONF263_gas
S	-0.911450	-0.348951	-1.636126
P	0.470739	-1.043200	-0.235065
O	1.588444	0.095801	-0.109790
O	1.232897	-2.123561	-1.118969
O	-0.133088	-1.494953	1.035680
C	1.293264	1.327469	0.582065
C	2.132087	-3.089503	-0.530679
C	-2.401565	-0.194278	-0.577522
C	1.750300	1.219319	2.022151
C	1.976075	2.440115	-0.183715
C	1.845291	-4.420096	-1.194815
C	3.562956	-2.630893	-0.730197
C	-2.385194	1.020356	0.297555
C	-2.457029	2.293817	-0.263055
C	-2.268569	0.897597	1.677299
C	-2.411526	3.421583	0.538605
C	-2.226739	2.028144	2.482423
C	-2.295123	3.291335	1.916795
H	0.213613	1.509421	0.564877
H	1.917288	-3.171107	0.539429
H	-2.518595	-1.108331	0.000478
H	-3.221457	-0.148977	-1.296223
H	1.231795	0.411336	2.536168
H	2.824859	1.039511	2.081349
H	1.532846	2.147884	2.550478
H	1.772002	3.398364	0.293879
H	1.608850	2.490133	-1.208339
H	3.057363	2.297970	-0.210213
H	0.810716	-4.723665	-1.039042
H	2.031038	-4.369306	-2.268372
H	2.490095	-5.193654	-0.777585
H	3.795645	-2.531872	-1.791049
H	4.250899	-3.359893	-0.300904
H	3.746094	-1.671338	-0.249066
H	-2.532489	2.401719	-1.338787
H	-2.187448	-0.085696	2.120641
H	-2.466831	4.404357	0.088912
H	-2.134776	1.917797	3.554955
H	-2.260142	4.172072	2.544458

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	2.086960
S1	C8	1.834396
P2	O5	1.477661
P2	O3	1.600713
P2	O4	1.590393
O3	C6	1.443191
O4	C7	1.444878
C6	C9	1.514736
C6	C10	1.513483
C6	H19	1.095011
C7	C12	1.515756
C7	H20	1.094499
C7	C11	1.514532
C8	C13	1.497118
C8	H22	1.091241
C8	H21	1.087783
C9	H23	1.088989
C9	H24	1.091106
C9	H25	1.090252
C10	H26	1.089946
C10	H28	1.090913
C10	H27	1.089592
C11	H31	1.090067
C11	H30	1.090691
C11	H29	1.089387
C12	H34	1.088932
C12	H33	1.090412
C12	H32	1.090576
C13	C14	1.393250
C13	C15	1.390095
C14	C16	1.384408
C14	H35	1.083760
C15	H36	1.081664
C15	C17	1.388564
C16	H37	1.082186
C16	C18	1.389216
C17	H38	1.082108
C17	C18	1.385736
C18	H39	1.082073

Total SCF energy

	Value	Units
Total Energy	-1473.46875876	Eh
Nuclear Repulsion	1758.06190244	Eh
Electronic Energy	-3231.53066120	Eh
One Electron Energy	-5517.46944496	Eh
Two Electron Energy	2285.93878376	Eh
Potential Energy	-2942.13511527	Eh
Kinetic Energy	1468.66635651	Eh
Virial Ratio	2.00326991
Dispersion correction	-0.020964285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.01991	-12.73328	0.28663
y	1.29489	-0.88354	0.41135
z	5.20200	-5.14497	0.05702
μ [Debye]			1.28257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.46875876	Eh
Final Single Point Energy	-1473.48972304
Nuclear Repulsion	1758.06190244	Eh
Dispersion correction	-0.020964285	Eh

Report data

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