Quinalphos_CONF19_gas

Title:	Quinalphos_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393305
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Quinalphos_CONF19_gas
S	1.387146	2.367974	0.379106
P	1.793336	0.624393	-0.280887
O	0.639774	-0.020112	-1.274689
O	3.034866	0.466985	-1.257484
O	2.110920	-0.548705	0.733728
N	-0.895279	-0.247027	0.403787
N	-2.779993	-0.923853	-1.543104
C	-2.171744	-0.539575	0.753269
C	-3.123701	-0.887889	-0.231060
C	-0.604446	-0.288569	-0.851719
C	3.373690	1.476993	-2.218528
C	1.829609	-0.484819	2.139365
C	-2.556170	-0.501714	2.105947
C	-4.441111	-1.199754	0.153409
C	-1.559521	-0.628294	-1.854046
C	-3.844990	-0.806084	2.454774
C	-4.793365	-1.159237	1.475623
C	4.590459	2.246061	-1.761681
C	1.372770	-1.846941	2.599839
H	3.563159	0.950790	-3.154543
H	2.534260	2.157128	-2.381396
H	2.746573	-0.181774	2.648323
H	1.069012	0.270801	2.338440
H	-1.818804	-0.224183	2.847616
H	-5.151645	-1.465385	-0.617893
H	-1.269073	-0.647945	-2.898861
H	-4.142201	-0.774116	3.494704
H	5.434413	1.581059	-1.580962
H	4.883583	2.962127	-2.530185
H	4.378044	2.798588	-0.846960
H	0.440055	-2.129752	2.113430
H	2.119614	-2.612951	2.392593
H	1.202889	-1.828805	3.676899
H	-5.805285	-1.397199	1.774536

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	1.908050
P2	O5	1.583181
P2	O4	1.587424
P2	O3	1.653401
O3	C10	1.341289
O4	C11	1.434756
O5	C12	1.434933
N6	C8	1.355391
N6	C10	1.289420
N7	C9	1.356793
N7	C15	1.293674
C8	C13	1.406753
C8	C9	1.412957
C9	C14	1.407354
C10	C15	1.425567
C11	H20	1.090372
C11	C18	1.510199
C11	H21	1.092590
C12	H23	1.090459
C12	C19	1.508680
C12	H22	1.091649
C13	H24	1.082037
C13	C16	1.369445
C14	C17	1.368932
C14	H25	1.081816
C15	H26	1.084613
C16	H27	1.082040
C16	C17	1.408144
C17	H34	1.081645
C18	H30	1.089551
C18	H28	1.089562
C18	H29	1.090537
C19	H32	1.089724
C19	H33	1.090526
C19	H31	1.089281

Total SCF energy

	Value	Units
Total Energy	-1541.23112121	Eh
Nuclear Repulsion	1782.71203456	Eh
Electronic Energy	-3323.94315577	Eh
One Electron Energy	-5658.28427840	Eh
Two Electron Energy	2334.34112263	Eh
Potential Energy	-3077.64157812	Eh
Kinetic Energy	1536.41045691	Eh
Virial Ratio	2.00313761
Dispersion correction	-0.015754076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.61942	-7.58531	0.03411
y	-2.08073	1.62154	-0.45920
z	6.00197	-5.74532	0.25665
μ [Debye]			1.33992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.23112121	Eh
Final Single Point Energy	-1541.24687528
Nuclear Repulsion	1782.71203456	Eh
Dispersion correction	-0.015754076	Eh

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