Profenofos_CONF247_gas

Title:	Profenofos_CONF247_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395719
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15BrClO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Profenofos_CONF247_gas
Br	4.338575	-1.359082	-0.145121
Cl	0.688234	2.602239	-1.262992
S	-2.755120	-0.940032	0.852970
P	-2.265704	0.960498	0.147625
O	-0.900078	1.387052	0.924003
O	-3.209647	1.954283	0.951189
O	-2.245637	1.036874	-1.321733
C	-2.608021	-1.918570	-0.690522
C	-1.190826	-2.342075	-1.032791
C	-0.585828	-3.313460	-0.033150
C	0.280393	0.758937	0.663282
C	-4.428425	2.446268	0.373361
C	1.123806	1.223469	-0.341953
C	0.672241	-0.320549	1.438158
C	-5.543194	1.425052	0.399029
C	2.336292	0.594554	-0.582616
C	1.881080	-0.954427	1.208291
C	2.701440	-0.496983	0.189567
H	-3.057743	-1.342269	-1.496007
H	-3.241420	-2.789318	-0.508835
H	-1.223339	-2.808860	-2.021659
H	-0.560404	-1.457428	-1.143869
H	-0.580113	-2.898263	0.974699
H	-1.146517	-4.249246	-0.002069
H	0.444632	-3.551571	-0.295043
H	-4.689008	3.314197	0.977764
H	-4.240173	2.791882	-0.644888
H	0.020025	-0.663300	2.229336
H	-6.468653	1.897869	0.068820
H	-5.345150	0.585514	-0.266304
H	-5.703192	1.034128	1.402948
H	2.978891	0.964925	-1.368973
H	2.170621	-1.797513	1.819317

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C18	1.880277
Cl2	C13	1.714364
S3	P4	2.085439
S3	C8	1.833451
P4	O7	1.471478
P4	O6	1.588821
P4	O5	1.627773
O5	C11	1.362357
O6	C12	1.435742
C8	H20	1.091974
C8	H19	1.087740
C8	C9	1.518205
C9	H21	1.093986
C9	H22	1.091957
C9	C10	1.519504
C10	H24	1.091345
C10	H23	1.090037
C10	H25	1.089556
C11	C13	1.391989
C11	C14	1.385376
C12	H26	1.089269
C12	C15	1.512035
C12	H27	1.091659
C13	C16	1.386930
C14	C17	1.384172
C14	H28	1.081123
C15	H31	1.089162
C15	H29	1.090444
C15	H30	1.089364
C16	C18	1.386020
C16	H32	1.080956
C17	C18	1.385657
C17	H33	1.080732

Total SCF energy

	Value	Units
Total Energy	-4428.04309945	Eh
Nuclear Repulsion	2292.06278309	Eh
Electronic Energy	-6720.10588254	Eh
One Electron Energy	-10695.94072779	Eh
Two Electron Energy	3975.83484525	Eh
Potential Energy	-8847.51266870	Eh
Kinetic Energy	4419.46956925	Eh
Virial Ratio	2.00193995
Dispersion correction	-0.019351870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.05157	67.17761	-0.87395
y	-1.98229	1.35916	-0.62313
z	2.61427	-2.25251	0.36176
μ [Debye]			2.87903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04309945	Eh
Final Single Point Energy	-4428.06245132
Nuclear Repulsion	2292.06278309	Eh
Dispersion correction	-0.019351870	Eh

Report data

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