Cadusafos_CONF977_gas

Title:	Cadusafos_CONF977_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387061
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_CONF977_gas
S	1.531207	0.044139	-1.094714
S	-1.701610	-0.521344	-0.995169
P	-0.176755	0.483729	0.002938
O	-0.482131	2.002013	-0.410958
O	-0.036076	0.185838	1.446753
C	2.817137	0.077462	0.226123
C	-1.385711	-2.239021	-0.393302
C	3.119578	1.504891	0.665835
C	-2.056898	-2.502047	0.950015
C	4.024925	-0.646154	-0.351973
C	-1.825821	-3.183947	-1.501559
C	4.132471	1.573320	1.802329
C	-3.575356	-2.419918	0.941007
C	-1.730575	2.656519	-0.152614
C	-2.156949	2.638690	1.299186
H	2.414630	-0.489672	1.067024
H	-0.303075	-2.327251	-0.273503
H	2.194273	1.980289	0.993886
H	3.474178	2.078518	-0.194673
H	-1.748371	-3.502688	1.271501
H	-1.648697	-1.807868	1.684759
H	3.769093	-1.653176	-0.679591
H	4.806955	-0.736177	0.401732
H	4.443761	-0.107661	-1.203357
H	-1.691682	-4.217691	-1.177845
H	-1.235748	-3.032274	-2.403876
H	-2.875911	-3.053875	-1.763454
H	3.810551	0.972327	2.654215
H	4.245694	2.599121	2.151795
H	5.120548	1.225305	1.501506
H	-4.027104	-3.161184	0.280993
H	-3.918682	-1.434686	0.623120
H	-3.970458	-2.596897	1.941097
H	-2.507017	2.217332	-0.784935
H	-1.577836	3.680474	-0.492161
H	-2.419399	1.638904	1.640409
H	-1.373773	3.023783	1.950180
H	-3.037152	3.271862	1.415193

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	P3	2.077309
S1	C6	1.843729
S2	C7	1.847282
S2	P3	2.081243
P3	O4	1.603044
P3	O5	1.480922
O4	C14	1.433085
C6	H16	1.091223
C6	C10	1.522027
C6	C8	1.523933
C7	C11	1.521452
C7	C9	1.524525
C7	H17	1.092812
C8	H19	1.093281
C8	H18	1.090784
C8	C12	1.523894
C9	H21	1.090120
C9	H20	1.095365
C9	C13	1.520704
C10	H24	1.090987
C10	H22	1.089439
C10	H23	1.089838
C11	H26	1.088746
C11	H25	1.091518
C11	H27	1.090044
C12	H30	1.089911
C12	H29	1.089593
C12	H28	1.091116
C13	H31	1.090491
C13	H33	1.089774
C13	H32	1.090691
C14	H34	1.093425
C14	H35	1.089544
C14	C15	1.513220
C15	H37	1.088786
C15	H38	1.090469
C15	H36	1.088524

Total SCF energy

	Value	Units
Total Energy	-1683.30597340	Eh
Nuclear Repulsion	1570.23583514	Eh
Electronic Energy	-3253.54180854	Eh
One Electron Energy	-5437.94665553	Eh
Two Electron Energy	2184.40484699	Eh
Potential Energy	-3361.87703574	Eh
Kinetic Energy	1678.57106234	Eh
Virial Ratio	2.00282080
Dispersion correction	-0.017308620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.04849	-2.12156	-0.07307
y	-5.38402	5.26988	-0.11414
z	9.85289	-9.92813	-0.07523
μ [Debye]			0.39401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3059734	Eh
Final Single Point Energy	-1683.32328202
Nuclear Repulsion	1570.23583514	Eh
Dispersion correction	-0.017308620	Eh

Report data

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