Pyridaphenthion_CONF27_gas

Title:	Pyridaphenthion_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393494
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_CONF27_gas
S	2.034355	-0.464872	-1.798678
P	2.242735	-0.013685	0.046035
O	1.535391	1.403443	0.492277
O	3.708599	0.290594	0.577831
O	1.739770	-1.031364	1.151773
O	-3.675579	2.300637	-0.115877
N	-1.893450	0.878558	0.057955
N	-0.587988	0.646352	0.224784
C	-2.696520	-0.297988	0.029044
C	0.215135	1.634565	0.331196
C	-2.481974	2.142828	0.014361
C	-0.208614	2.995908	0.297804
C	-1.522096	3.229811	0.146213
C	-2.498218	-1.263105	1.007183
C	-3.648861	-0.487543	-0.962002
C	4.709927	0.889572	-0.256856
C	1.101661	-2.275944	0.834011
C	-3.248552	-2.427399	0.987813
C	-4.398040	-1.653658	-0.969611
C	-4.203015	-2.624884	0.001012
C	5.673225	-0.159502	-0.760045
C	2.117673	-3.369532	0.601333
H	0.515785	3.793061	0.396762
H	-1.926853	4.231801	0.120930
H	-1.757984	-1.101089	1.779186
H	-3.805383	0.258421	-1.726844
H	4.251437	1.418711	-1.095655
H	5.215002	1.627154	0.366954
H	0.476000	-2.499329	1.697555
H	0.445705	-2.151642	-0.029238
H	-3.092299	-3.176726	1.752662
H	-5.138559	-1.802137	-1.744000
H	-4.791884	-3.532253	-0.012353
H	5.165802	-0.871426	-1.409805
H	6.467800	0.315714	-1.336073
H	6.133539	-0.702622	0.064690
H	2.714956	-3.168679	-0.287776
H	2.785944	-3.479774	1.455080
H	1.603838	-4.319299	0.448866

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	1.910486
P2	O4	1.588757
P2	O3	1.645515
P2	O5	1.584708
O3	C10	1.349978
O4	C16	1.434620
O5	C17	1.434272
O6	C11	1.211015
N7	C9	1.424787
N7	C11	1.395220
N7	N8	1.336407
N8	C10	1.277848
C9	C14	1.388355
C9	C15	1.387464
C10	C12	1.426160
C11	C13	1.456119
C12	C13	1.342731
C12	H23	1.081665
C13	H24	1.080949
C14	H25	1.081751
C14	C18	1.385264
C15	C19	1.386056
C15	H26	1.079789
C16	C21	1.510529
C16	H27	1.092605
C16	H28	1.090077
C17	H30	1.091297
C17	C22	1.510746
C17	H29	1.089523
C18	C20	1.387003
C18	H31	1.082081
C19	C20	1.386876
C19	H32	1.081708
C20	H33	1.081787
C21	H35	1.090407
C21	H34	1.089267
C21	H36	1.089521
C22	H38	1.089781
C22	H37	1.089772
C22	H39	1.090564

Total SCF energy

	Value	Units
Total Energy	-1693.85959318	Eh
Nuclear Repulsion	2212.35649833	Eh
Electronic Energy	-3906.21609151	Eh
One Electron Energy	-6722.70656612	Eh
Two Electron Energy	2816.49047461	Eh
Potential Energy	-3382.30223704	Eh
Kinetic Energy	1688.44264386	Eh
Virial Ratio	2.00320825
Dispersion correction	-0.019658792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.73645	-9.57890	1.15755
y	-13.88402	13.67785	-0.20617
z	0.56862	-0.14852	0.42011
μ [Debye]			3.17361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.85959318	Eh
Final Single Point Energy	-1693.87925197
Nuclear Repulsion	2212.35649833	Eh
Dispersion correction	-0.019658792	Eh

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