Pyridaphenthion_CONF31_gas

Title:	Pyridaphenthion_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393492
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17N2O4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Pyridaphenthion_CONF31_gas
S	1.657440	-0.887510	-2.217493
P	2.233126	-0.309969	-0.499592
O	1.708519	1.186921	-0.025004
O	3.791670	-0.051509	-0.391063
O	1.909716	-1.213404	0.770574
O	-3.471932	2.358054	0.311010
N	-1.762954	0.842956	0.167617
N	-0.461193	0.553824	0.084088
C	-2.606372	-0.300859	0.063571
C	0.400335	1.495559	0.065052
C	-2.283601	2.134466	0.241889
C	0.048448	2.875791	0.134319
C	-1.258654	3.170568	0.224693
C	-2.289778	-1.264925	-0.886584
C	-3.697188	-0.472284	0.904517
C	4.463801	0.423847	0.785159
C	0.944117	-2.276992	0.791587
C	-3.063740	-2.408883	-0.985995
C	-4.466852	-1.619945	0.790536
C	-4.156042	-2.589610	-0.150266
C	4.997653	1.817418	0.549665
C	0.164561	-2.219105	2.081646
H	0.816535	3.637042	0.107459
H	-1.612290	4.190978	0.269951
H	-1.437699	-1.122034	-1.539494
H	-3.948057	0.271417	1.645107
H	3.808124	0.398340	1.657863
H	5.277900	-0.277459	0.971944
H	0.278207	-2.198365	-0.067334
H	1.492733	-3.216623	0.704294
H	-2.813950	-3.155391	-1.728032
H	-5.316190	-1.753751	1.446941
H	-4.763140	-3.481168	-0.232841
H	4.190885	2.533041	0.399391
H	5.578466	2.138398	1.414701
H	5.650322	1.846273	-0.322054
H	-0.542054	-3.048624	2.109934
H	0.815193	-2.300992	2.951914
H	-0.406849	-1.295750	2.155270

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	1.901618
P2	O4	1.583553
P2	O5	1.591889
P2	O3	1.655635
O3	C10	1.347113
O4	C16	1.435696
O5	C17	1.436678
O6	C11	1.211156
N7	C11	1.394485
N7	C9	1.424953
N7	N8	1.336097
N8	C10	1.276502
C9	C15	1.387968
C9	C14	1.390126
C10	C12	1.426065
C11	C13	1.457505
C12	H23	1.081750
C12	C13	1.342973
C13	H24	1.080899
C14	H25	1.082935
C14	C18	1.384753
C15	H26	1.079120
C15	C19	1.386543
C16	C21	1.510793
C16	H27	1.091868
C16	H28	1.090631
C17	C22	1.508413
C17	H29	1.089662
C17	H30	1.091561
C18	C20	1.387166
C18	H31	1.081799
C19	C20	1.386348
C19	H32	1.081733
C20	H33	1.081787
C21	H34	1.088840
C21	H35	1.090256
C21	H36	1.089359
C22	H38	1.089676
C22	H37	1.090049
C22	H39	1.088354

Total SCF energy

	Value	Units
Total Energy	-1693.85909010	Eh
Nuclear Repulsion	2242.29144427	Eh
Electronic Energy	-3936.15053437	Eh
One Electron Energy	-6782.36015834	Eh
Two Electron Energy	2846.20962397	Eh
Potential Energy	-3382.29812983	Eh
Kinetic Energy	1688.43903974	Eh
Virial Ratio	2.00321010
Dispersion correction	-0.021522322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.30117	-3.29432	1.00685
y	-5.90245	5.92419	0.02174
z	11.94948	-10.53287	1.41661
μ [Debye]			4.41791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.8590901	Eh
Final Single Point Energy	-1693.88061242
Nuclear Repulsion	2242.29144427	Eh
Dispersion correction	-0.021522322	Eh

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