Cadusafos_CONF906_gas

Title:	Cadusafos_CONF906_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387075
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF906_gas
S	1.519715	0.059057	-0.880498
S	-1.692334	-0.589436	-0.791157
P	-0.161478	0.292912	0.312986
O	-0.505677	1.854598	0.141027
O	-0.017066	-0.194946	1.702864
C	2.863661	0.355470	0.349227
C	-1.751950	-2.263511	-0.015224
C	2.990027	1.836963	0.686093
C	-3.114861	-2.850607	-0.380308
C	4.125682	-0.233280	-0.264633
C	-0.582822	-3.118596	-0.467302
C	4.053562	2.120660	1.739951
C	-3.383025	-4.187104	0.300274
C	-1.578595	2.426311	0.903255
C	-1.649247	3.899879	0.582668
H	2.593202	-0.207579	1.244909
H	-1.703838	-2.103116	1.063312
H	2.029570	2.205303	1.048670
H	3.204326	2.395095	-0.229119
H	-3.894821	-2.140839	-0.095193
H	-3.184067	-2.967614	-1.465842
H	3.992534	-1.283561	-0.520864
H	4.954246	-0.170019	0.440687
H	4.416215	0.303817	-1.168993
H	-0.613432	-4.095120	0.017984
H	0.370926	-2.660368	-0.211779
H	-0.603250	-3.271231	-1.546879
H	5.060357	1.900268	1.385531
H	3.881572	1.534834	2.644334
H	4.036522	3.172352	2.024937
H	-2.704748	-4.968197	-0.041583
H	-4.397222	-4.525506	0.089816
H	-3.281275	-4.107686	1.383653
H	-1.400153	2.266154	1.969137
H	-2.517694	1.928277	0.643839
H	-2.462953	4.358139	1.144674
H	-0.724725	4.409122	0.853940
H	-1.835913	4.067130	-0.477630

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	C6	1.845610
S1	P3	2.074970
S2	C7	1.846118
S2	P3	2.083552
P3	O5	1.480075
P3	O4	1.608386
O4	C14	1.434922
C6	C8	1.524555
C6	H16	1.091979
C6	C10	1.521890
C7	C11	1.517368
C7	C9	1.528232
C7	H17	1.091458
C8	H19	1.093183
C8	H18	1.090694
C8	C12	1.523879
C9	H20	1.092428
C9	H21	1.094013
C9	C13	1.523591
C10	H24	1.091215
C10	H22	1.089253
C10	H23	1.089953
C11	H26	1.088531
C11	H27	1.090505
C11	H25	1.090889
C12	H28	1.089873
C12	H30	1.089754
C12	H29	1.091183
C13	H33	1.091041
C13	H32	1.089681
C13	H31	1.089510
C14	H34	1.092518
C14	C15	1.509692
C14	H35	1.094185
C15	H37	1.089797
C15	H38	1.089518
C15	H36	1.089941

Total SCF energy

	Value	Units
Total Energy	-1683.30869391	Eh
Nuclear Repulsion	1543.19104178	Eh
Electronic Energy	-3226.49973569	Eh
One Electron Energy	-5383.78019339	Eh
Two Electron Energy	2157.28045770	Eh
Potential Energy	-3361.87141556	Eh
Kinetic Energy	1678.56272165	Eh
Virial Ratio	2.00282740
Dispersion correction	-0.016492896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.26681	-4.36037	-0.09356
y	-3.20710	3.30314	0.09604
z	6.52681	-6.49114	0.03567
μ [Debye]			0.35265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30869391	Eh
Final Single Point Energy	-1683.3251868
Nuclear Repulsion	1543.19104178	Eh
Dispersion correction	-0.016492896	Eh

Report data

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