Profenofos_CONF440_gas

Title:	Profenofos_CONF440_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395682
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_CONF440_gas
Br	4.754967	1.073589	-0.154398
Cl	0.028947	0.502924	2.605784
S	-3.781625	-1.075258	0.298411
P	-2.116844	-0.337063	-0.672687
O	-0.904041	-0.912349	0.243869
O	-2.064362	1.199115	-0.258610
O	-2.020528	-0.656068	-2.108619
C	-4.024303	-2.637776	-0.624693
C	-2.966123	-3.698758	-0.369776
C	-2.782389	-4.062340	1.094418
C	0.367505	-0.435274	0.106357
C	-2.662247	2.227794	-1.062013
C	0.943366	0.238815	1.177431
C	1.103354	-0.641685	-1.049074
C	-4.099701	2.478703	-0.666600
C	2.252080	0.687390	1.104130
C	2.410046	-0.189978	-1.136179
C	2.976327	0.469773	-0.056852
H	-4.104398	-2.398629	-1.683717
H	-5.003821	-2.980140	-0.285088
H	-3.266017	-4.584890	-0.936810
H	-2.016285	-3.378501	-0.802039
H	-3.719889	-4.394895	1.543194
H	-2.059807	-4.870323	1.203786
H	-2.418674	-3.213972	1.672937
H	-2.053826	3.115014	-0.890021
H	-2.582397	1.969079	-2.119663
H	0.651877	-1.162742	-1.882238
H	-4.181655	2.719426	0.392631
H	-4.491530	3.322831	-1.234714
H	-4.732891	1.616149	-0.869867
H	2.686825	1.205010	1.947532
H	2.974791	-0.357343	-2.042368

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	1.880869
Cl2	C13	1.716423
S3	P4	2.063846
S3	C8	1.830977
P4	O6	1.591872
P4	O5	1.625398
P4	O7	1.474090
O5	C11	1.365042
O6	C12	1.435654
C8	H20	1.091788
C8	H19	1.088641
C8	C9	1.520003
C9	H21	1.093935
C9	C10	1.519807
C9	H22	1.091608
C10	H25	1.089358
C10	H23	1.091283
C10	H24	1.089460
C11	C14	1.385316
C11	C13	1.390400
C12	H27	1.091757
C12	C15	1.511814
C12	H26	1.089457
C13	C16	1.385397
C14	C17	1.385305
C14	H28	1.081432
C15	H31	1.089149
C15	H29	1.089327
C15	H30	1.090337
C16	H32	1.080861
C16	C18	1.385558
C17	C18	1.385963
C17	H33	1.080799

Total SCF energy

	Value	Units
Total Energy	-4428.04588116	Eh
Nuclear Repulsion	2239.27905368	Eh
Electronic Energy	-6667.32493484	Eh
One Electron Energy	-10590.46325586	Eh
Two Electron Energy	3923.13832102	Eh
Potential Energy	-8847.52199408	Eh
Kinetic Energy	4419.47611292	Eh
Virial Ratio	2.00193909
Dispersion correction	-0.016963991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.47061	73.71602	-0.75459
y	-22.69314	22.70370	0.01055
z	-7.19458	7.01533	-0.17925
μ [Debye]			1.97157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04588116	Eh
Final Single Point Energy	-4428.06284515
Nuclear Repulsion	2239.27905368	Eh
Dispersion correction	-0.016963991	Eh

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