Cadusafos_CONF608_gas

Title:	Cadusafos_CONF608_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387116
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_CONF608_gas
S	1.681564	-0.216321	-0.335349
S	-1.488775	-0.568902	-0.934349
P	-0.163421	0.529739	0.237619
O	-0.162833	1.981077	-0.452709
O	-0.450619	0.519410	1.690471
C	2.774975	0.662753	0.867891
C	-1.957137	-1.904239	0.252621
C	4.081541	1.005070	0.159167
C	-3.260459	-2.498716	-0.279091
C	2.973150	-0.195591	2.103612
C	-0.844353	-2.925092	0.399432
C	3.934125	2.026741	-0.957140
C	-3.860253	-3.538390	0.659111
C	-1.042199	3.017359	0.006888
C	-2.446702	2.875167	-0.538058
H	2.273956	1.593869	1.144033
H	-2.145815	-1.413576	1.209085
H	4.543828	0.089034	-0.220995
H	4.767575	1.391314	0.919564
H	-3.982618	-1.693242	-0.430451
H	-3.083743	-2.946592	-1.261462
H	3.612975	0.322012	2.821571
H	3.448999	-1.143892	1.851701
H	2.021620	-0.405623	2.587996
H	-0.631995	-3.412757	-0.552679
H	-1.123959	-3.692463	1.122604
H	0.077607	-2.467995	0.754481
H	3.498813	2.954892	-0.583616
H	3.289650	1.660375	-1.755271
H	4.903242	2.268153	-1.393297
H	-4.831811	-3.867451	0.291135
H	-4.008120	-3.130324	1.660139
H	-3.232672	-4.424490	0.749505
H	-0.588778	3.944042	-0.344806
H	-1.049655	3.041743	1.098439
H	-2.443248	2.787069	-1.623960
H	-2.956133	2.004178	-0.128870
H	-3.028029	3.758909	-0.273195

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	1.848271
S1	P3	2.070958
S2	C7	1.846994
S2	P3	2.082567
P3	O5	1.481002
P3	O4	1.607151
O4	C14	1.434711
C6	C8	1.525315
C6	H16	1.092818
C6	C10	1.517575
C7	H17	1.091409
C7	C11	1.517229
C7	C9	1.527995
C8	H19	1.094546
C8	C12	1.520422
C8	H18	1.094237
C9	H21	1.094017
C9	C13	1.523449
C9	H20	1.092342
C10	H23	1.090489
C10	H24	1.088187
C10	H22	1.092133
C11	H26	1.090878
C11	H25	1.090609
C11	H27	1.088581
C12	H30	1.089817
C12	H28	1.091092
C12	H29	1.089305
C13	H33	1.089588
C13	H32	1.091073
C13	H31	1.089776
C14	H34	1.089964
C14	H35	1.091849
C14	C15	1.513213
C15	H38	1.090456
C15	H36	1.089475
C15	H37	1.088842

Total SCF energy

	Value	Units
Total Energy	-1683.30745396	Eh
Nuclear Repulsion	1560.46578884	Eh
Electronic Energy	-3243.77324281	Eh
One Electron Energy	-5418.40043511	Eh
Two Electron Energy	2174.62719230	Eh
Potential Energy	-3361.88361318	Eh
Kinetic Energy	1678.57615922	Eh
Virial Ratio	2.00281864
Dispersion correction	-0.017182045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10348	0.05649	-0.04700
y	-3.84323	4.03242	0.18918
z	5.00416	-5.04217	-0.03801
μ [Debye]			0.50481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30745396	Eh
Final Single Point Energy	-1683.32463601
Nuclear Repulsion	1560.46578884	Eh
Dispersion correction	-0.017182045	Eh

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