Quinalphos_CONF21_gas

Title:	Quinalphos_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393302
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_CONF21_gas
S	1.880585	0.264232	1.921306
P	1.815716	-0.354292	0.115096
O	0.607563	-1.358344	-0.333846
O	1.737494	0.738668	-1.040717
O	2.971903	-1.353953	-0.338932
N	-1.069502	0.146332	0.080642
N	-2.888921	-1.836433	-0.666268
C	-2.401831	0.391384	0.101243
C	-3.322325	-0.610149	-0.280413
C	-0.695614	-1.027498	-0.289346
C	2.028382	2.127714	-0.845235
C	4.230116	-1.431840	0.335987
C	-2.877147	1.652304	0.505476
C	-4.702122	-0.333470	-0.257883
C	-1.612676	-2.049998	-0.669897
C	-4.224310	1.896519	0.520828
C	-5.142979	0.901017	0.135844
C	0.781165	2.926931	-0.551680
C	5.134195	-0.264886	0.007120
H	2.756251	2.254618	-0.040282
H	2.496408	2.455567	-1.773712
H	4.067931	-1.499714	1.413912
H	4.669498	-2.369918	-0.000593
H	-2.160595	2.406143	0.802171
H	-5.387543	-1.115911	-0.554504
H	-1.248315	-3.025828	-0.971835
H	-4.591059	2.865125	0.833567
H	1.035978	3.986565	-0.508018
H	0.028353	2.789514	-1.326857
H	0.351662	2.635278	0.404501
H	5.254248	-0.144514	-1.069121
H	4.749287	0.665862	0.425164
H	6.120997	-0.432492	0.439543
H	-6.202586	1.116919	0.155907

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	1.910281
P2	O3	1.633800
P2	O5	1.594438
P2	O4	1.592666
O3	C10	1.345254
O4	C11	1.432577
O5	C12	1.429924
N6	C8	1.354834
N6	C10	1.286297
N7	C15	1.293996
N7	C9	1.356649
C8	C13	1.406858
C8	C9	1.412812
C9	C14	1.407444
C10	C15	1.425247
C11	C18	1.510123
C11	H21	1.090232
C11	H20	1.092633
C12	H22	1.092169
C12	C19	1.512380
C12	H23	1.089189
C13	C16	1.369206
C13	H24	1.081549
C14	H25	1.081665
C14	C17	1.368698
C15	H26	1.084514
C16	H27	1.081900
C16	C17	1.408258
C17	H34	1.081565
C18	H28	1.090715
C18	H29	1.089270
C18	H30	1.088033
C19	H31	1.089586
C19	H33	1.090348
C19	H32	1.090508

Total SCF energy

	Value	Units
Total Energy	-1541.22850322	Eh
Nuclear Repulsion	1787.19228075	Eh
Electronic Energy	-3328.42078397	Eh
One Electron Energy	-5667.32467943	Eh
Two Electron Energy	2338.90389546	Eh
Potential Energy	-3077.64797865	Eh
Kinetic Energy	1536.41947543	Eh
Virial Ratio	2.00313002
Dispersion correction	-0.016159027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.38823	-8.99308	0.39515
y	11.85285	-11.18313	0.66972
z	-2.39187	1.92431	-0.46756
μ [Debye]			2.30630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.22850322	Eh
Final Single Point Energy	-1541.24466224
Nuclear Repulsion	1787.19228075	Eh
Dispersion correction	-0.016159027	Eh

Report data

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