Pyridaphenthion_CONF15_gas

Title:	Pyridaphenthion_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393504
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_CONF15_gas
S	1.855267	-0.507684	-1.905746
P	2.210479	-0.062259	-0.078664
O	1.560943	1.370384	0.417158
O	3.713557	0.227901	0.336935
O	1.799740	-1.078846	1.060308
O	-3.680097	2.254761	0.158529
N	-1.883411	0.838467	0.180219
N	-0.566274	0.620547	0.236260
C	-2.647289	-0.341380	-0.052300
C	0.235152	1.606827	0.361848
C	-2.481905	2.096947	0.237913
C	-0.201247	2.961089	0.456635
C	-1.524370	3.183896	0.398790
C	-2.184930	-1.251082	-0.995519
C	-3.805398	-0.600601	0.667295
C	4.656192	0.822586	-0.566602
C	0.960138	-2.227668	0.862404
C	-2.882273	-2.428174	-1.210718
C	-4.496452	-1.780223	0.438748
C	-4.040354	-2.696548	-0.496184
C	5.595958	-0.227304	-1.110001
C	-0.011941	-2.339025	2.009900
H	0.519743	3.759642	0.568236
H	-1.939414	4.180491	0.452995
H	-1.282030	-1.038957	-1.554503
H	-4.168529	0.100791	1.402812
H	4.142047	1.334252	-1.383595
H	5.191902	1.574014	0.013529
H	0.430822	-2.149361	-0.087444
H	1.612729	-3.101315	0.811906
H	-2.521297	-3.132506	-1.948271
H	-5.398056	-1.981940	1.001390
H	-4.586557	-3.614229	-0.668831
H	6.353736	0.244727	-1.735926
H	6.105315	-0.756627	-0.305374
H	5.057273	-0.951215	-1.720262
H	-0.617902	-3.235752	1.879510
H	0.501559	-2.414640	2.967933
H	-0.686161	-1.485084	2.038223

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	1.913846
P2	O3	1.649304
P2	O4	1.586240
P2	O5	1.580953
O3	C10	1.347845
O4	C16	1.434779
O5	C17	1.436624
O6	C11	1.211145
N7	C11	1.394739
N7	N8	1.336218
N7	C9	1.424645
N8	C10	1.277029
C9	C15	1.387887
C9	C14	1.389603
C10	C12	1.425992
C11	C13	1.457468
C12	H23	1.081651
C12	C13	1.342998
C13	H24	1.080926
C14	H25	1.082907
C14	C18	1.384971
C15	H26	1.079259
C15	C19	1.386109
C16	C21	1.510203
C16	H28	1.090037
C16	H27	1.092531
C17	H30	1.091643
C17	C22	1.508007
C17	H29	1.090192
C18	C20	1.386988
C18	H31	1.081837
C19	C20	1.386281
C19	H32	1.081733
C20	H33	1.081796
C21	H34	1.090332
C21	H36	1.089333
C21	H35	1.089519
C22	H38	1.089600
C22	H39	1.088389
C22	H37	1.090096

Total SCF energy

	Value	Units
Total Energy	-1693.86129125	Eh
Nuclear Repulsion	2236.12187357	Eh
Electronic Energy	-3929.98316482	Eh
One Electron Energy	-6770.14673881	Eh
Two Electron Energy	2840.16357399	Eh
Potential Energy	-3382.31087804	Eh
Kinetic Energy	1688.44958679	Eh
Virial Ratio	2.00320513
Dispersion correction	-0.021087448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.06737	-4.99611	1.07126
y	-11.55063	11.44928	-0.10135
z	2.33010	-1.81062	0.51948
μ [Debye]			3.03713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.86129125	Eh
Final Single Point Energy	-1693.8823787
Nuclear Repulsion	2236.12187357	Eh
Dispersion correction	-0.021087448	Eh

Report data

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