Profenofos_CONF619_gas

Title:	Profenofos_CONF619_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395636
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_CONF619_gas
Br	4.735883	0.002019	-0.565255
Cl	0.328737	0.643464	2.670486
S	-1.951806	-1.566701	0.921470
P	-2.284283	0.068336	-0.300016
O	-1.123811	1.103548	0.192524
O	-3.550917	0.808402	0.313678
O	-2.309569	-0.201120	-1.751080
C	-2.285120	-2.949466	-0.235321
C	-3.699121	-3.497270	-0.148079
C	-4.779359	-2.512283	-0.563398
C	0.194282	0.820930	-0.011158
C	-4.372543	1.661644	-0.501091
C	1.009132	0.605382	1.094907
C	0.742384	0.777316	-1.283644
C	-3.686421	2.955286	-0.878073
C	2.364310	0.364801	0.935171
C	2.094574	0.532588	-1.455585
C	2.896612	0.328848	-0.343535
H	-1.558039	-3.711683	0.046184
H	-2.040264	-2.620355	-1.244398
H	-3.738085	-4.379034	-0.794958
H	-3.890063	-3.855468	0.866022
H	-5.755292	-2.996757	-0.580756
H	-4.844703	-1.677305	0.134372
H	-4.587870	-2.107104	-1.557614
H	-4.692765	1.117862	-1.391986
H	-5.253718	1.856143	0.108504
H	0.106980	0.939120	-2.143218
H	-4.399221	3.604323	-1.387663
H	-3.318392	3.482527	0.000889
H	-2.851727	2.788791	-1.558174
H	2.983806	0.202139	1.805749
H	2.510994	0.501922	-2.452412

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	1.881195
Cl2	C13	1.716635
S3	C8	1.833386
S3	P4	2.067829
P4	O5	1.631243
P4	O6	1.590182
P4	O7	1.476087
O5	C11	1.363352
O6	C12	1.437686
C8	H19	1.090352
C8	H20	1.089268
C8	C9	1.518914
C9	C10	1.519738
C9	H22	1.092321
C9	H21	1.094294
C10	H24	1.090111
C10	H25	1.090552
C10	H23	1.089707
C11	C13	1.390619
C11	C14	1.386196
C12	C15	1.512081
C12	H27	1.088993
C12	H26	1.091758
C13	C16	1.385605
C14	C17	1.384873
C14	H28	1.081104
C15	H30	1.089037
C15	H29	1.090420
C15	H31	1.089482
C16	H32	1.080805
C16	C18	1.385542
C17	H33	1.080745
C17	C18	1.386157

Total SCF energy

	Value	Units
Total Energy	-4428.04577593	Eh
Nuclear Repulsion	2251.65017053	Eh
Electronic Energy	-6679.69594645	Eh
One Electron Energy	-10615.27343741	Eh
Two Electron Energy	3935.57749095	Eh
Potential Energy	-8847.51149165	Eh
Kinetic Energy	4419.46571572	Eh
Virial Ratio	2.00194142
Dispersion correction	-0.017366471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.11718	80.31277	-0.80441
y	-7.19647	7.07744	-0.11904
z	-7.62740	7.35287	-0.27453
μ [Debye]			2.18153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04577593	Eh
Final Single Point Energy	-4428.0631424
Nuclear Repulsion	2251.65017053	Eh
Dispersion correction	-0.017366471	Eh

Report data

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