anilofos_CONF47_gas

Title:	anilofos_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369026
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H19ClNO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
anilofos_CONF47_gas
Cl	4.824697	2.129617	-0.574684
S	-2.321246	0.503502	1.700944
S	-4.137128	1.909145	-0.635022
P	-2.467687	1.041161	-0.306829
O	-1.444715	-2.384289	1.322431
O	-2.106483	-0.272208	-1.154309
O	-1.116639	1.836104	-0.657319
N	0.567997	-1.860396	0.422509
C	0.720327	-3.188151	-0.191452
C	1.584085	-0.898327	0.184913
C	0.713173	-3.105115	-1.712097
C	1.957244	-3.910142	0.325668
C	-0.560554	-1.578802	1.136386
C	-0.641661	-0.190690	1.760829
C	2.667860	-0.795740	1.049707
C	1.515285	-0.056699	-0.920007
C	3.669704	0.134098	0.822961
C	2.510566	0.877545	-1.155345
C	3.583565	0.966186	-0.282441
C	-3.105888	-1.281656	-1.304306
C	-0.958111	3.164528	-0.175733
H	-0.158544	-3.746750	0.125133
H	0.697328	-4.109622	-2.136044
H	1.598702	-2.600199	-2.100695
H	-0.168543	-2.576123	-2.074238
H	2.880828	-3.414592	0.022865
H	1.945579	-3.986190	1.413250
H	1.985336	-4.923858	-0.074782
H	-0.426608	-0.295637	2.827380
H	0.070266	0.527952	1.365050
H	2.724747	-1.445013	1.913677
H	0.665902	-0.115629	-1.585443
H	4.508855	0.211505	1.500134
H	2.449369	1.533412	-2.012650
H	-3.968293	-0.890502	-1.844225
H	-2.649424	-2.084784	-1.876804
H	-3.421789	-1.673598	-0.337549
H	-1.697734	3.832223	-0.618672
H	-1.048306	3.209057	0.912117
H	0.041261	3.482873	-0.462184

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	C19	1.726090
S2	C14	1.818377
S2	P4	2.083669
S3	P4	1.910011
P4	O7	1.606272
P4	O6	1.604253
O5	C13	1.210439
O6	C20	1.428389
O7	C21	1.421888
N8	C10	1.419318
N8	C9	1.470743
N8	C13	1.364750
C9	C11	1.522927
C9	C12	1.522711
C9	H22	1.088427
C10	C15	1.390310
C10	C16	1.390654
C11	H23	1.090420
C11	H24	1.090922
C11	H25	1.090138
C12	H28	1.090307
C12	H27	1.090300
C12	H26	1.090994
C13	C14	1.524258
C14	H30	1.086245
C14	H29	1.093066
C15	C17	1.385534
C15	H31	1.082236
C16	H32	1.080615
C16	C18	1.385200
C17	H33	1.081078
C17	C19	1.386255
C18	H34	1.081147
C18	C19	1.386054
C20	H37	1.089968
C20	H36	1.086797
C20	H35	1.090072
C21	H39	1.092491
C21	H40	1.087264
C21	H38	1.090437

Total SCF energy

	Value	Units
Total Energy	-2385.40631320	Eh
Nuclear Repulsion	2489.81177807	Eh
Electronic Energy	-4875.21809127	Eh
One Electron Energy	-8236.32994776	Eh
Two Electron Energy	3361.11185649	Eh
Potential Energy	-4764.65219678	Eh
Kinetic Energy	2379.24588358	Eh
Virial Ratio	2.00258924
Dispersion correction	-0.026173069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.89057	-0.07307	1.81750
y	-22.11643	21.64348	-0.47295
z	-3.37338	3.31280	-0.06058
μ [Debye]			4.77604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2385.4063132	Eh
Final Single Point Energy	-2385.43248626
Nuclear Repulsion	2489.81177807	Eh
Dispersion correction	-0.026173069	Eh

Report data

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