Chlorfenvinphos_CONF295_gas

Title:	Chlorfenvinphos_CONF295_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386126
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14Cl3O4P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Chlorfenvinphos_CONF295_gas
Cl	-1.179278	1.781517	1.364461
Cl	-4.998834	0.034594	-1.939118
Cl	-0.936977	-1.031571	3.269965
P	2.343728	0.098204	-0.188100
O	1.281249	-1.110179	0.015300
O	3.171718	-0.448846	-1.430717
O	1.403628	1.208071	-0.822350
O	3.122233	0.465612	1.003576
C	-1.073793	-0.651948	0.172250
C	0.202845	-0.930948	0.854992
C	4.419153	-1.129123	-1.243753
C	1.722695	2.602268	-0.732342
C	-1.786835	0.530764	0.347758
C	-1.592806	-1.599287	-0.706399
C	4.243701	-2.530437	-0.701147
C	2.862824	2.989603	-1.647974
C	-2.993942	0.749005	-0.298532
C	-2.792967	-1.403561	-1.362949
C	-3.490711	-0.226273	-1.144850
C	0.364098	-1.106969	2.160463
H	4.874267	-1.154795	-2.233250
H	5.067564	-0.541431	-0.590569
H	0.805782	3.116822	-1.015652
H	1.945963	2.863087	0.303723
H	-1.046479	-2.519159	-0.867320
H	5.208629	-3.038098	-0.690874
H	3.865234	-2.525107	0.320816
H	3.562297	-3.113563	-1.319679
H	2.985631	4.072900	-1.637654
H	3.807848	2.550796	-1.327569
H	2.668904	2.681498	-2.674706
H	-3.535353	1.671235	-0.144079
H	-3.184960	-2.157778	-2.030109
H	1.331675	-1.311395	2.597487

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.722554
Cl2	C19	1.724340
Cl3	C20	1.711571
P4	O7	1.586778
P4	O8	1.470085
P4	O6	1.590260
P4	O5	1.621858
O5	C10	1.378463
O6	C11	1.433118
O7	C12	1.433070
C9	C10	1.474375
C9	C13	1.392135
C9	C14	1.392426
C10	C20	1.327117
C11	C15	1.512906
C11	H21	1.089446
C11	H22	1.092002
C12	H24	1.091470
C12	C16	1.512714
C12	H23	1.088926
C13	C17	1.386516
C14	H25	1.081912
C14	C18	1.381938
C15	H27	1.089805
C15	H26	1.090372
C15	H28	1.089463
C16	H30	1.090083
C16	H29	1.090285
C16	H31	1.089363
C17	H32	1.080504
C17	C19	1.383546
C18	H33	1.080557
C18	C19	1.385793
C20	H34	1.081196

Total SCF energy

	Value	Units
Total Energy	-2488.77847636	Eh
Nuclear Repulsion	2287.05311383	Eh
Electronic Energy	-4775.83159019	Eh
One Electron Energy	-7977.78971705	Eh
Two Electron Energy	3201.95812686	Eh
Potential Energy	-4971.54133163	Eh
Kinetic Energy	2482.76285527	Eh
Virial Ratio	2.00242295
Dispersion correction	-0.019309584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.33993	-33.71494	0.62499
y	-0.59873	0.39704	-0.20169
z	-14.23703	13.25231	-0.98472
μ [Debye]			3.00854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77847636	Eh
Final Single Point Energy	-2488.79778595
Nuclear Repulsion	2287.05311383	Eh
Dispersion correction	-0.019309584	Eh

Report data

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